Structure database (LMSD)

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LM IDLMPR04000018
Common Namebacteriohopanetetrol cyclitol
Systematic Name-
Synonyms-
Exact Mass
707.5336 (neutral)    Calculate m/z:
FormulaC41H73NO8
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608325
InChIKeyBDUDNTRWKFDSBE-VAARQNCOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H73NO8/c1-23(9-10-26(44)33(46)27(45)22-49-36-32(42)35(48)34(47)28(21
-43)50-36)24-13-18-38(4)25(24)14-19-40(6)30(38)11-12-31-39(5)17-8-16-37(2,3)29(3
9)15-20-41(31,40)7/h23-36,43-48H,8-22,42H2,1-7H3/t23?,24?,25?,26-,27+,28-,29?,30
?,31?,32-,33-,34-,35-,36-,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[C@@H](O)[C@
@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms50Rings6Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
725.02Topological Polar
Surface Area
167.93Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
8
 logP7.62Molar
Refractivity
197.63    
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