Structure database (LMSD)

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LM IDLMPR04000025
Common Name2-methyl-32,35-anhydrobacteriohopanetetrol
Systematic Name-
Synonyms-
Exact Mass
542.4699 (neutral)    Calculate m/z:
FormulaC36H62O3
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608332
InChIKeyZBRIHUCMKYGHKV-BEHWITHGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H62O3/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)1
6-13-24(25(33)14-17-35(29,36)7)23(2)9-10-27-31(38)26(37)21-39-27/h22-31,37-38H,9
-21H2,1-8H3/t22-,23?,24?,25?,26-,27?,28?,29?,30?,31-,33-,34-,35+,36+/m0/s1
SMILESCC1(C)C[C@@H](C)C[C@]2(C)C1CC[C@@]1(C)C2CCC2[C@]3(C)CCC(C3CC[C@]12C)C(C)CCC1OC[C
@@H](O)[C@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings6Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
583.57Topological Polar
Surface Area
51.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP9.40Molar
Refractivity
161.17    
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