Structure database (LMSD)

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LM IDLMPR04000022
Common Name32,35-anhydrobacteriohopaneterol
Systematic Name-
Synonyms-
Exact Mass
528.4542 (neutral)    Calculate m/z:
FormulaC35H60O3
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608329
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyAHIYJXIRRHDLAB-PAJINBBCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H60O3/c1-22(9-10-26-30(37)25(36)21-38-26)23-13-18-32(4)24(23)14-19-3
4(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-37H,8-21
H2,1-7H3/t22-,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@@H](C)CCC1OC[C@
H](O)[C@@H]1O
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms38Rings6Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
566.27Topological Polar
Surface Area
51.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP9.16Molar
Refractivity
156.62    
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