Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR04000007
Common Name35-aminobacteriohopane-31,32,33,34-tetrol
Systematic Name-
Synonyms-
Exact Mass
561.4757 (neutral)    Calculate m/z:
FormulaC35H63NO4
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608314
InChIKeyDHHKTEPKISBNFR-SUSYFHNSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H63NO4/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/h21-30,37-40H,
8-20,36H2,1-7H3/t21?,22?,23?,24-,25+,26?,27?,28?,29-,30+,32+,33+,34-,35-/m1/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)CN
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms40Rings5Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
598.42Topological Polar
Surface Area
106.94Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
4
 logP7.34Molar
Refractivity
163.85    
logo LIPID MAPS is funded by a Wellcome Trust.