BioLiP

PDB

BioLiP

PDB CCD ID:

T8X

Number of entries in BioLiP:

Chemical formula:

C56 H104 O16 S

InChI:

InChI=1S/C56H104O16S/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h38,41-43,45-46,48-53,55-58,60-62H,7-37,39-40H2,1-6H3,(H,64,65,66)/b44-38+/t41-,42-,43-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+/m0/s1

InChIKey:

NEVRXHPVRYSQOZ-ZZLYBKFXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C=C(C)C(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O
ACDLabs 12.01	O=S(=O)(O)OC2C(O)C(O)C(OC2OC1OC(CO)C(O)C(OC(=O)/C(=C/C(C)CC(C)CC(C)CCCCCCCCCCCCCCCC)C)C1OC(=O)CCCCCCCCCCCCCCC)CO
CACTVS 3.370	CCCCCCCCCCCCCCCC[CH](C)C[CH](C)C[CH](C)C=C(C)C(=O)O[CH]1[CH](O)[CH](CO)O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[S](O)(=O)=O)[CH]1OC(=O)CCCCCCCCCCCCCCC
CACTVS 3.370	CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[S](O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.2	CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O

Name:

2-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranoside;
2-Palmitoyl-3-[2S,4S,6S,8S-tetramethyl-trans-2-tetracosenoyl]-2'-sulfate-alpha-alpha'-D-trehalose