Structure database (LMSD)

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LM IDLMPR04000008
Common Namebacteriohopane-31,32,33,34-tetrol-35-cyclitol
Systematic Name-
Synonyms-
Exact Mass
723.5285 (neutral)    Calculate m/z:
FormulaC41H73NO9
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608315
InChIKeyXEANNUUZOVZDTG-RWAZHOSFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H73NO9/c1-22(19-25(44)31(46)32(47)26(45)20-51-35-30(42)33(48)34(49)4
1(35,50)21-43)23-11-16-37(4)24(23)12-17-39(6)28(37)9-10-29-38(5)15-8-14-36(2,3)2
7(38)13-18-40(29,39)7/h22-35,43-50H,8-21,42H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?
,29?,30-,31?,32?,33-,34+,35+,37+,38+,39-,40-,41-/m1/s1
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]1(C)CCC1C(CC[C@@]12C)C(C)CC(O)C(O)C(O)C
(O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17443490
Calculated physicochemical properties (?):
 Heavy Atoms51Rings6Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
733.81Topological Polar
Surface Area
197.09Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
9
 logP6.27Molar
Refractivity
199.61    
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