Structure database (LMSD)

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LM IDLMPR04000012
Common Nameadenosylhopane
Systematic Name-
Synonyms-
Exact Mass
661.4931 (neutral)    Calculate m/z:
FormulaC40H63N5O3
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608319
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyYCIUCIBXUZOYMY-AZIXMHSMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H63N5O3/c1-23(9-10-26-31(46)32(47)35(48-26)45-22-44-30-33(41)42-21-4
3-34(30)45)24-13-18-37(4)25(24)14-19-39(6)28(37)11-12-29-38(5)17-8-16-36(2,3)27(
38)15-20-40(29,39)7/h21-29,31-32,35,46-47H,8-20H2,1-7H3,(H2,41,42,43)/t23?,24?,2
5?,26-,27?,28?,29?,31-,32-,35-,37+,38+,39-,40-/m1/s1
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]1(C)CCC1C(CC[C@@]12C)C(C)CC[C@H]1O[C@H]
([C@H](O)[C@@H]1O)[n]1c[n]c2c(N)[n]c[n]c12
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms48Rings8Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
650.69Topological Polar
Surface Area
121.38Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP8.79Molar
Refractivity
190.04    
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