
 Ginkgolide A

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.0538    0.7037   -1.8871 C   0  0  0  0  0
    5.0403    1.4745   -1.0252 C   0  0  0  0  0
    4.5581    1.6381    0.3975 C   0  0  0  0  0
    3.9667    0.7940    1.0509 O   0  0  0  0  0
    4.9961    2.8270    0.9129 O   0  0  0  0  0
    5.6551    3.5735   -0.1048 C   0  0  0  0  0
    5.2724    2.9273   -1.4345 C   0  0  0  0  0
    6.4707    3.3267   -2.3614 C   0  0  0  0  0
    6.1111    4.6896   -2.9553 C   0  0  0  0  0
    5.3361    4.8959   -3.8744 O   0  0  0  0  0
    6.7412    5.6626   -2.2307 O   0  0  0  0  0
    7.9601    5.1018   -1.7630 C   0  0  0  0  0
    7.6959    3.6374   -1.4435 C   0  0  0  0  0
    7.1760    3.4107   -0.0192 C   0  0  0  0  0
    8.8701    2.8111   -2.0352 C   0  0  0  0  0
    9.7428    3.8441   -2.8799 C   0  0  0  0  0
    8.9335    5.1427   -2.9250 C   0  0  0  0  0
   10.4480    3.5594   -4.2708 C   0  0  0  0  0
   11.5436    2.4775   -4.1853 C   0  0  0  0  0
    9.4707    3.1947   -5.4039 C   0  0  0  0  0
   11.1946    4.8505   -4.7266 C   0  0  0  0  0
    9.8201    1.8434   -1.3188 C   0  0  0  0  0
    9.8707    0.6702   -2.3270 C   0  0  0  0  0
   10.6270   -0.2839   -2.2575 O   0  0  0  0  0
    8.9062    0.8452   -3.2986 O   0  0  0  0  0
    8.0281    1.7240   -2.6639 C   0  0  0  0  0
    6.9169    2.3401   -3.3023 O   0  0  0  0  0
    9.3441    1.4103   -0.0635 O   0  0  0  0  0
    4.0157    3.4648   -1.8645 O   0  0  0  0  0
    4.3645    0.7101   -2.9364 H   0  0  0  0  0
    3.0390    1.1097   -1.8176 H   0  0  0  0  0
    3.9981   -0.3402   -1.5588 H   0  0  0  0  0
    5.9593    0.8988   -0.9302 H   0  0  0  0  0
    5.3441    4.6216   -0.0345 H   0  0  0  0  0
    8.3355    5.6673   -0.9041 H   0  0  0  0  0
    7.3900    2.4094    0.3561 H   0  0  0  0  0
    7.6096    4.1062    0.7071 H   0  0  0  0  0
   10.5755    4.1020   -2.2044 H   0  0  0  0  0
    8.4181    5.2713   -3.8815 H   0  0  0  0  0
    9.5833    6.0203   -2.8185 H   0  0  0  0  0
   12.1159    2.5559   -3.2555 H   0  0  0  0  0
   12.2617    2.5699   -5.0096 H   0  0  0  0  0
   11.1427    1.4688   -4.2778 H   0  0  0  0  0
    8.7092    3.9641   -5.5588 H   0  0  0  0  0
    8.9554    2.2505   -5.2302 H   0  0  0  0  0
   10.0076    3.0842   -6.3543 H   0  0  0  0  0
   10.5043    5.6670   -4.9622 H   0  0  0  0  0
   11.7817    4.6740   -5.6361 H   0  0  0  0  0
   11.8862    5.1990   -3.9511 H   0  0  0  0  0
   10.8259    2.2510   -1.1872 H   0  0  0  0  0
    7.5648    1.0928   -1.9010 H   0  0  0  0  0
    9.9597    0.7183    0.2545 H   0  0  0  0  0
    3.9302    3.3765   -2.8365 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
Ginkgolide A

>  <PubChem CID>
441293

>  <Formula>
C20H24O9

>  <Molecular Weight>
408.403000

>  <IUPAC Name>


>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O

>  <Isomeric SMILES>
C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](O4)OC(=O)C6O)O

>  <InChI Std. ID>
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11?,15+,17?,18?,19-,20-/m1/s1

>  <InChI Key>
FPUXKXIZEIDQKW-MSAFPSTDSA-N

