Structure database (LMSD)

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LM IDLMPR04000016
Common NameN-tryptophanyl-35-aminobacteriohopane-32,33,34-triol
Systematic Name-
Synonyms-
Exact Mass
731.5601 (neutral)    Calculate m/z:
FormulaC46H73N3O4
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608323
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyXTJANJPNCSBRIB-XYDBGSQQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H73N3O4/c1-28(13-14-35(50)40(52)36(51)27-49-41(53)33(47)25-29-26-48-
34-12-9-8-11-31(29)34)30-17-22-43(4)32(30)18-23-45(6)38(43)15-16-39-44(5)21-10-2
0-42(2,3)37(44)19-24-46(39,45)7/h8-9,11-12,26,28,30,32-33,35-40,48,50-52H,10,13-
25,27,47H2,1-7H3,(H,49,53)/t28?,30?,32?,33?,35?,36?,37?,38?,39?,40?,43-,44-,45+,
46+/m0/s1
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]1(C)CCC1C(CC[C@@]12C)C(C)CCC(O)C(O)C(O)
CNC(=O)C(N)Cc1c[nH]c2ccccc12
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms53Rings7Aromatic Rings2Rotatable Bonds11
 van der Waals
Molecular Volume
751.00Topological Polar
Surface Area
131.60Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
4
 logP9.42Molar
Refractivity
216.32    
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