Structure database (LMSD)

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LM IDLMPR04000010
Common Name2-methylbacteriohopane-32,33,34,35-tetrol
Systematic Name-
Synonyms-
Exact Mass
560.4805 (neutral)    Calculate m/z:
FormulaC36H64O4
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem CID42608317
InChIKeyPUIJQPKZJCMHTP-VNTKYKRPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H64O4/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-26(38)31(40)27(39)21-37/h22-31,37-40H,9-21H2,1-8H3/t22-,23?,24?,25?,26-,27+,28?,29?,30?,31-,33+,34+,35-,36-/m1/s1
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SMILES
C(C[C@@H](O)[C@@H](O)[C@@H](O)CO)C(C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)C[C@H](C)CC2(C)C)C
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StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms40Rings5Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
604.72Topological Polar
Surface Area
80.92Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP8.36Molar
Refractivity
164.52