Structure database (LMSD)

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LM IDLMPR04000019
Common Namebacteriohopane-,32,33,34-triol-35-cyclitolguanine
Systematic Name-
Synonyms-
Exact Mass
749.5554 (neutral)    Calculate m/z:
FormulaC42H75N3O8
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608326
InChIKeyHBYLSHNUNMUXCU-VCJINUIQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H75N3O8/c1-23(9-10-26(47)32(49)27(48)21-53-35-31(45-36(43)44)33(50)3
4(51)42(35,52)22-46)24-13-18-38(4)25(24)14-19-40(6)29(38)11-12-30-39(5)17-8-16-3
7(2,3)28(39)15-20-41(30,40)7/h23-35,46-52H,8-22H2,1-7H3,(H4,43,44,45)/t23-,24?,2
5?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,38-,39-,40+,41+,42?/m0/s1
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]1(C)CCC1C(CC[C@@]12C)[C@@H](C)CCC(O)C(O
)C(O)COC1C(NC(N)=N)C(O)C(O)C1(O)CO
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms53Rings6Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
761.68Topological Polar
Surface Area
212.74Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
8
 logP6.53Molar
Refractivity
208.57    
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