Structure database (LMSD)

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LM IDLMPR04000027
Common Name31-hydroxy-32,35-anhydrobacteriohopanetetrol
Systematic Name-
Synonyms-
Exact Mass
544.4492 (neutral)    Calculate m/z:
FormulaC35H60O4
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608334
InChIKeyDLBNHZPSBNAXRQ-PFIQLKTGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H60O4/c1-21(19-24(36)30-29(38)25(37)20-39-30)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/h21-30,36-38H,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)CC(O)C1OC[C@H]
(O)[C@@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings6Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
575.06Topological Polar
Surface Area
71.99Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP8.42Molar
Refractivity
158.53    
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