CHEBI:188100 - 31-hydroxy-32,35-anhydrobacteriohopanetetrol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 31-hydroxy-32,35-anhydrobacteriohopanetetrol
ChEBI ID CHEBI:188100
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H60O4
Net Charge 0
Average Mass 544.861
Monoisotopic Mass 544.44916
InChI InChI=1S/C35H60O4/c1-21(19-24(36)30-29(38)25(37)20-39-30)22-11-16-32(4)23(22)12-17-34(6)27(32)9-10-28-33(5)15-8-14-31(2,3)26(33)13-18-35(28,34)7/h21-30,36-38H,8-20H2,1-7H3/t21?,22?,23?,24?,25-,26?,27?,28?,29-,30?,32-,33-,34+,35+/m0/s1
InChIKey DLBNHZPSBNAXRQ-PFIQLKTGSA-N
SMILES OC(CC(C1C2[C@@](C3[C@]([C@]4(C([C@@]5(C(CC4)C(CCC5)(C)C)C)CC3)C)(CC2)C)(CC1)C)C)C6OC[C@H](O)[C@@H]6O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 31-hydroxy-32,35-anhydrobacteriohopanetetrol (CHEBI:188100) is a hopanoid (CHEBI:51963)
IUPAC Name
(3S,4S)-2-[3-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-hydroxybutyl]oxolane-3,4-diol
Manual Xrefs Databases
24823192 ChemSpider
LMPR04000027 LIPID MAPS
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