5-β-scymnol sulfate

Chemical Formula:

C₂₇H₄₇O₉S

Molecular Weight:

547.723 Daltons

Monoisotopic Mass:

548.3019038297 Daltons

SMILES:

CC(CCC(O)C(COS([O-])(=O)=O)CO)[CH]1(CC[CH]2(C(C)1C(O)CC3([CH]2C(O)C[CH]4(C(C)3CCC(O)C4))))

InChI:

1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1

InChIKey:

JKUSPYUETNXNRO-JWBDLDPOSA-M

Databases

MetaCyc: 5-BETA-SCYMNOL-SULFATE

ChEBI: 58808

PubChem (CID): 46224559

KEGG: C16261

Seed: cpd14977

MetaNetX: MNXM3514