Structure database (LMSD)

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LM IDLMPR04000006
Common Namebacteriohopane-31,32,33,34,35-pentol
Systematic Name-
Synonyms-
Exact Mass
562.4597 (neutral)    Calculate m/z:
FormulaC35H62O5
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608313
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyZOALVRIRNMRRSN-PAKWGGQBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H62O5/c1-21(19-24(37)29(39)30(40)25(38)20-36)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/h21-30,36-40H,8
-20H2,1-7H3/t21?,22?,23?,24-,25+,26?,27?,28?,29+,30-,32-,33-,34+,35+/m0/s1
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]1(C)CCC1C(CC[C@@]12C)C(C)C[C@H](O)[C@@H
](O)[C@@H](O)[C@H](O)CO
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms40Rings5Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
596.21Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP7.37Molar
Refractivity
161.88    
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