
 astressin B

590592  0  0  0  0  0  0  0  0999 V2000
   -4.8978   -9.9304    7.0231 C   0  0  0  0  0
   -6.1265   -9.2081    7.5528 C   0  0  0  0  0
   -5.7433   -8.1020    8.5364 C   0  0  0  0  0
   -6.9879   -7.3954    9.0936 C   0  0  0  0  0
   -6.6427   -6.3322   10.1581 C   0  0  0  0  0
   -6.3051   -4.9858    9.4538 C   0  0  0  0  0
   -5.5607   -4.9390    8.4732 O   0  0  0  0  0
   -6.6309   -3.8109   10.0866 N   0  0  0  0  0
   -7.8174   -3.0010    9.6824 C   0  0  0  0  0
   -8.3539   -3.2721    8.2406 C   0  0  0  0  0
   -9.3249   -4.4509    8.1243 C   0  0  0  0  0
   -8.9994   -1.9965    7.6503 C   0  0  0  0  0
   -9.2961   -2.0946    6.1587 C   0  0  0  0  0
   -8.8441   -3.1008   10.8250 C   0  0  0  0  0
   -9.5530   -4.1059   10.9638 O   0  0  0  0  0
   -8.8725   -2.2018   11.8498 N   0  0  0  0  0
   -8.3323   -0.8386   12.0317 C   0  0  0  0  0
   -6.8070   -0.7033   11.8778 C   0  0  0  0  0
   -6.2849    0.1046   10.6779 C   0  0  0  0  0
   -5.1017   -0.5401    9.9916 C   0  0  0  0  0
   -4.6895   -1.6673   10.2241 O   0  0  0  0  0
   -4.5731    0.2300    9.0173 O   0  0  0  0  0
   -9.2097    0.1329   11.2247 C   0  0  0  0  0
   -9.5005   -0.1194   10.0506 O   0  0  0  0  0
   -9.6905    1.2947   11.7276 N   0  0  0  0  0
   -9.6014    1.9980   13.0094 C   0  0  0  0  0
  -10.0137    1.1922   14.2741 C   0  0  0  0  0
  -10.1938    2.1562   15.4620 C   0  0  0  0  0
  -11.3055    0.3771   14.0393 C   0  0  0  0  0
  -11.6922   -0.5118   15.2147 C   0  0  0  0  0
   -8.2149    2.6584   13.1506 C   0  0  0  0  0
   -7.2906    2.1066   13.7508 O   0  0  0  0  0
   -7.9783    3.9000   12.6153 N   0  0  0  0  0
   -8.2938    4.3608   11.2448 C   0  0  0  0  0
   -7.5672    3.4862   10.2159 C   0  0  0  0  0
   -7.5418    4.0750    8.8059 C   0  0  0  0  0
   -6.7262    3.1903    7.8995 C   0  0  0  0  0
   -5.9948    2.2719    8.2459 O   0  0  0  0  0
   -6.8552    3.5316    6.6057 O   0  0  0  0  0
   -9.8020    4.4940   10.9597 C   0  0  0  0  0
  -10.4389    3.5655   10.4482 O   0  0  0  0  0
  -10.5268    5.5732   11.3616 N   0  0  0  0  0
  -10.1237    6.9384   11.7336 C   0  0  0  0  0
   -9.1495    7.0282   12.9160 C   0  0  0  0  0
   -9.1716    8.4142   13.5713 C   0  0  0  0  0
   -8.1266    8.5304   14.6830 C   0  0  0  0  0
   -8.1663    9.9171   15.3254 C   0  0  0  0  0
   -7.1630   10.0409   16.3745 N   0  0  0  0  0
   -9.5728    7.6286   10.4725 C   0  0  0  0  0
   -8.5453    7.2135    9.9254 O   0  0  0  0  0
  -10.2045    8.6693    9.8746 N   0  0  0  0  0
  -11.5256    9.2820   10.0460 C   0  0  0  0  0
  -12.6895    8.2982    9.8382 C   0  0  0  0  0
  -14.0186    9.0441    9.6670 C   0  0  0  0  0
  -15.1396    8.1463    9.1971 C   0  0  0  0  0
  -15.7497    8.3338    8.1481 O   0  0  0  0  0
  -15.4626    7.1197   10.0304 N   0  0  0  0  0
  -11.6407   10.0617   11.3736 C   0  0  0  0  0
  -12.0441    9.5097   12.4015 O   0  0  0  0  0
  -11.2671   11.3674   11.4733 N   0  0  0  0  0
  -10.7241   12.3090   10.4804 C   0  0  0  0  0
   -9.2923   11.9475   10.0705 C   0  0  0  0  0
   -8.5389   13.1492    9.4923 C   0  0  0  0  0
   -7.1370   12.7725    9.0998 C   0  0  0  0  0
   -6.5997   11.6865    9.2390 O   0  0  0  0  0
   -6.4696   13.8082    8.5582 O   0  0  0  0  0
  -11.6887   12.4387    9.2860 C   0  0  0  0  0
  -11.3202   12.2336    8.1274 O   0  0  0  0  0
  -13.0249   12.6371    9.4923 N   0  0  0  0  0
  -13.6751   13.7397   10.2270 C   0  0  0  0  0
  -13.1522   14.0951   11.6207 C   0  0  0  0  0
  -14.1418   14.9950   12.3769 C   0  0  0  0  0
  -13.6657   15.2892   13.8005 C   0  0  0  0  0
  -14.6741   16.1646   14.5446 C   0  0  0  0  0
  -14.2096   16.4228   15.9029 N   0  0  0  0  0
  -13.6242   14.9465    9.2714 C   0  0  0  0  0
  -12.5821   15.5908    9.1224 O   0  0  0  0  0
  -14.6823   15.2495    8.4652 N   0  0  0  0  0
  -16.0552   14.7116    8.3957 C   0  0  0  0  0
  -16.0676   13.2398    7.9626 C   0  0  0  0  0
  -17.4384   12.7350    7.5027 C   0  0  0  0  0
  -17.4915   11.2251    7.5068 C   0  0  0  0  0
  -18.4686   10.5522    7.7898 O   0  0  0  0  0
  -16.3267   10.6592    7.1357 O   0  0  0  0  0
  -16.7567   14.9641    9.7447 C   0  0  0  0  0
  -17.0535   14.0286   10.4950 O   0  0  0  0  0
  -16.9890   16.2194   10.2190 N   0  0  0  0  0
  -17.2528   17.4888    9.5223 C   0  0  0  0  0
  -16.1863   17.9729    8.5360 C   0  0  0  0  0
  -16.3585   19.4588    8.1908 C   0  0  0  0  0
  -15.3128   19.9197    7.1730 C   0  0  0  0  0
  -15.4793   21.4030    6.8463 C   0  0  0  0  0
  -14.4724   21.8233    5.8805 N   0  0  0  0  0
  -18.6360   17.3577    8.8623 C   0  0  0  0  0
  -18.7762   16.7044    7.8229 O   0  0  0  0  0
  -19.7600   17.8511    9.4525 N   0  0  0  0  0
  -19.9777   18.6162   10.6907 C   0  0  0  0  0
  -19.4722   17.9024   11.9518 C   0  0  0  0  0
  -20.1305   18.4507   13.2212 C   0  0  0  0  0
  -19.5761   17.7835   14.4505 C   0  0  0  0  0
  -18.6447   16.9988   14.5069 O   0  0  0  0  0
  -20.2302   18.1602   15.5656 O   0  0  0  0  0
  -19.3964   20.0346   10.5220 C   0  0  0  0  0
  -18.2530   20.3080   10.9001 O   0  0  0  0  0
  -20.0567   21.0160    9.8452 N   0  0  0  0  0
  -21.4937   21.2287    9.6234 C   0  0  0  0  0
  -22.1959   20.1444    8.8044 C   0  0  0  0  0
  -23.5114   20.6546    8.2066 C   0  0  0  0  0
  -24.2242   19.5614    7.4590 C   0  0  0  0  0
  -23.8315   18.4232    7.2713 O   0  0  0  0  0
  -25.4166   19.9689    6.9853 O   0  0  0  0  0
  -22.1208   21.4391   11.0125 C   0  0  0  0  0
  -22.3466   20.4821   11.7602 O   0  0  0  0  0
  -22.3365   22.6778   11.5246 N   0  0  0  0  0
  -22.2643   24.0155   10.9350 C   0  0  0  0  0
  -20.8523   24.4251   10.5291 C   0  0  0  0  0
  -23.2893   24.1912    9.7911 C   0  0  0  0  0
  -22.9445   24.1234    8.6076 O   0  0  0  0  0
  -24.6207   24.3387   10.0484 N   0  0  0  0  0
  -25.3701   24.3407   11.3173 C   0  0  0  0  0
  -25.3893   22.9386   11.9534 C   0  0  0  0  0
  -26.8017   22.3533   12.1229 C   0  0  0  0  0
  -27.4916   22.8397   13.3750 C   0  0  0  0  0
  -26.9068   23.4950   14.2321 O   0  0  0  0  0
  -28.8129   22.4869   13.4657 N   0  0  0  0  0
  -29.6258   22.8863   14.5977 C   0  0  0  0  0
  -29.9629   24.3759   14.5567 C   0  0  0  0  0
  -30.8754   24.7651   15.7174 C   0  0  0  0  0
  -31.2567   26.2495   15.6963 C   0  0  0  0  0
  -30.1671   27.1877   16.2243 C   0  0  0  0  0
  -30.4353   28.6039   15.9407 N   0  0  0  0  0
  -29.9353   29.4353   14.9876 C   0  0  0  0  0
  -30.2643   30.6265   15.0337 O   0  0  0  0  0
  -29.1181   28.9191   13.7867 C   0  0  0  0  0
  -27.9319   28.1898   14.2492 N   0  0  0  0  0
  -27.1432   27.3926   13.4512 C   0  0  0  0  0
  -27.4509   27.0990   12.2970 O   0  0  0  0  0
  -25.8508   26.8607   14.1316 C   0  0  0  0  0
  -25.4992   25.5999   13.4620 N   0  0  0  0  0
  -24.9556   25.5574   12.1996 C   0  0  0  0  0
  -24.2551   26.4699   11.7599 O   0  0  0  0  0
  -24.7396   27.9082   14.1488 C   0  0  0  0  0
  -24.9300   28.8953   15.2744 C   0  0  0  0  0
  -25.9710   29.0194   15.9110 O   0  0  0  0  0
  -23.8576   29.7006   15.5123 N   0  0  0  0  0
  -30.0072   28.1870   12.7810 C   0  0  0  0  0
  -31.4175   28.7187   12.6333 C   0  0  0  0  0
  -32.3946   27.9777   12.5711 O   0  0  0  0  0
  -31.5682   30.0613   12.4603 N   0  0  0  0  0
  -29.8649   27.0759   17.7333 C   0  0  0  0  0
  -28.9025   26.4096   18.1297 O   0  0  0  0  0
  -30.6033   27.7190   18.6972 N   0  0  0  0  0
  -32.0420   27.5063   19.0014 C   0  0  0  0  0
  -32.9962   28.2499   18.0512 C   0  0  0  0  0
  -34.5062   27.9824   18.2146 C   0  0  0  0  0
  -35.0303   28.3497   19.5977 C   0  0  0  0  0
  -35.2809   28.7656   17.1487 C   0  0  0  0  0
  -32.2597   25.9893   19.1935 C   0  0  0  0  0
  -32.7494   25.2835   18.3082 O   0  0  0  0  0
  -31.7990   25.3309   20.2978 N   0  0  0  0  0
  -31.5990   25.7712   21.6887 C   0  0  0  0  0
  -30.4929   26.8130   21.9147 C   0  0  0  0  0
  -30.0480   26.9084   23.3941 C   0  0  0  0  0
  -29.1123   25.7606   23.7836 C   0  0  0  0  0
  -29.3417   28.2422   23.6496 C   0  0  0  0  0
  -32.9709   26.2176   22.2206 C   0  0  0  0  0
  -33.2582   27.4129   22.3315 O   0  0  0  0  0
  -33.9690   25.3138   22.4704 N   0  0  0  0  0
  -33.8483   23.9733   23.0741 C   0  0  0  0  0
  -33.1767   22.9052   22.1981 C   0  0  0  0  0
  -33.4343   21.4572   22.6752 C   0  0  0  0  0
  -34.8758   21.0090   22.4241 C   0  0  0  0  0
  -32.4761   20.4968   21.9629 C   0  0  0  0  0
  -33.1570   24.2103   24.4257 C   0  0  0  0  0
  -31.9400   24.0631   24.5648 O   0  0  0  0  0
  -33.8210   24.8368   25.4485 N   0  0  0  0  0
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  -36.3261   24.5588   25.0967 C   0  0  0  0  0
  -37.5881   24.7044   25.8923 C   0  0  0  0  0
  -37.9044   24.0510   26.8723 O   0  0  0  0  0
  -38.4233   25.6239   25.3761 O   0  0  0  0  0
  -34.8952   23.0345   26.5591 C   0  0  0  0  0
  -35.0405   22.0682   25.8002 O   0  0  0  0  0
  -34.3179   22.7787   27.7663 N   0  0  0  0  0
  -34.1515   23.5427   29.0460 C   0  0  0  0  0
  -33.4036   22.6287   30.0191 C   0  0  0  0  0
  -33.2693   24.8166   28.8200 C   0  0  0  0  0
  -33.0262   25.8345   29.9665 C   0  0  0  0  0
  -32.2663   25.3053   31.1792 C   0  0  0  0  0
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  -35.5980   23.9242   29.4849 C   0  0  0  0  0
  -36.0405   25.0418   29.1707 O   0  0  0  0  0
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   -7.7048   -6.2575   11.1764 N   0  0  0  0  0
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   -7.6285   -5.4105   13.2559 O   0  0  0  0  0
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   -6.0415  -10.1000   12.8565 C   0  0  0  0  0
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   -9.3842   -6.7887   17.0920 N   0  0  0  0  0
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   -9.8105   -5.9600   19.0881 O   0  0  0  0  0
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273581  1  0  0  0
274275  1  0  0  0
274582  1  0  0  0
275277  1  0  0  0
275276  2  0  0  0
277282  1  0  0  0
277278  1  0  0  0
277583  1  0  0  0
278279  1  0  0  0
278584  1  0  0  0
278585  1  0  0  0
279281  1  0  0  0
279280  2  0  0  0
281586  1  0  0  0
282283  1  0  0  0
282587  1  0  0  0
283285  1  0  0  0
283284  2  0  0  0
285588  1  0  0  0
285589  1  0  0  0
285590  1  0  0  0
M  END

>  <Chemical Name>
astressin B

>  <PubChem CID>
73350132

>  <Formula>
C183H305N47O55

>  <Molecular Weight>
4043.727000

>  <IUPAC Name>


>  <XlogP>
-14.5

>  <Hydrogen Bond Donors>
54

>  <Hydrogen Bond Acceptors>
61

>  <Canonical SMILES>
CCCCC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)CC(=O)N)CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NC1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CC(=O)N)CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@](C)(CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C183H305N47O55/c1-26-30-47-106(201-151(256)107(48-34-39-70-184)202-155(260)112(53-44-75-196-181(192)193)207-169(274)125(80-96(13)14)225-179(284)182(24,87-97(15)16)229-175(280)127(82-105-89-194-91-197-105)220-170(275)126(81-104-45-32-31-33-46-104)219-174(279)132(90-231)224-168(273)124(79-95(11)12)218-173(278)130(85-143(249)250)199-103(23)232)163(268)226-146(100(20)28-3)178(283)214-120(61-69-142(247)248)164(269)227-147(101(21)29-4)177(282)213-119(60-68-141(245)246)161(266)205-108(49-35-40-71-185)152(257)208-113(54-62-133(188)233)157(262)212-117(58-66-139(241)242)159(264)204-109(50-36-41-72-186)153(258)210-116(57-65-138(239)240)158(263)203-110(51-37-42-73-187)154(259)211-118(59-67-140(243)244)160(265)209-115(56-64-137(237)238)150(255)198-102(22)149(254)200-114-55-63-136(236)195-74-43-38-52-111(206-171(276)128(83-134(189)234)222-172(277)129(84-135(190)235)221-162(114)267)156(261)215-121(76-92(5)6)165(270)216-122(77-93(7)8)166(271)217-123(78-94(9)10)167(272)223-131(86-144(251)252)176(281)230-183(25,88-98(17)18)180(285)228-145(148(191)253)99(19)27-2/h31-33,45-46,89,91-102,106-132,145-147,231H,26-30,34-44,47-88,90,184-187H2,1-25H3,(H2,188,233)(H2,189,234)(H2,190,235)(H2,191,253)(H,194,197)(H,195,236)(H,198,255)(H,199,232)(H,200,254)(H,201,256)(H,202,260)(H,203,263)(H,204,264)(H,205,266)(H,206,276)(H,207,274)(H,208,257)(H,209,265)(H,210,258)(H,211,259)(H,212,262)(H,213,282)(H,214,283)(H,215,261)(H,216,270)(H,217,271)(H,218,278)(H,219,279)(H,220,275)(H,221,267)(H,222,277)(H,223,272)(H,224,273)(H,225,284)(H,226,268)(H,227,269)(H,228,285)(H,229,280)(H,230,281)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H4,192,193,196)/t99-,100-,101-,102-,106-,107-,108-,109-,110-,111-,112-,113-,114?,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129+,130-,131-,132-,145-,146-,147-,182+,183+/m0/s1

>  <InChI Key>
BGFHNAZIBICPLD-IXILWOCFSA-N

