Structure Database (LMSD)

Common Name
N-tryptophanyl-35-aminobacteriohopane-32,33,34-triol
Systematic Name
Synonyms
LM ID
LMPR04000016
Formula
C46H73N3O4
Exact Mass
Calculate m/z
731.560107
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Hopanoids [PR04]

References

Comments
Submitted by Henry Boumann, Netherlands

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bacteria (#2)
Rapid structural elucidation of composite bacterial hopanoids by atmospheric pressure chemical ionisation liquid chromatography/ion trap mass spectrometry.,
Rapid Commun Mass Spectrom, 2007
Pubmed ID: 17294511

String Representations

InChiKey (Click to copy)
XTJANJPNCSBRIB-XYDBGSQQSA-N
InChi (Click to copy)
InChI=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)21-10-20-42(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
SMILES (Click to copy)
C(CC(O)C(O)C(O)CNC(=O)C(N)CC1=CNC2C=CC=CC1=2)C(C)C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C

Other Databases

CHEBI ID
166664
PubChem CID
42608323

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 7
Aromatic Rings 2
Rotatable Bonds 11
Van der Waals Molecular Volume 751.00
Topological Polar Surface Area 131.60
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 4
logP 9.42
Molar Refractivity 216.32

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Updated at
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