Structure Database (LMSD)

Common Name
bacteriohopane-,32,33,34-triol-35-(N-(9-cyclohexyl-nonanoyl))-glucosamine
Systematic Name
Synonyms
LM ID
LMPR04000020
Formula
C56H99NO9
Exact Mass
Calculate m/z
929.731985
Status
Curated
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)
CUHLLNXUAKMTSY-VESYUJKXSA-N
InChi (Click to copy)
InChI=1S/C56H99NO9/c1-36(38-26-31-53(4)39(38)27-32-55(6)44(53)24-25-45-54(5)30-17-29-52(2,3)43(54)28-33-56(45,55)7)22-23-40(59)48(62)41(60)35-65-51-47(50(64)49(63)42(34-58)66-51)57-46(61)21-16-11-9-8-10-13-18-37-19-14-12-15-20-37/h36-45,47-51,58-60,62-64H,8-35H2,1-7H3,(H,57,61)/t36-,38?,39?,40+,41-,42+,43?,44?,45?,47+,48+,49+,50+,51+,53-,54-,55+,56+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CCC4[C@]5(C)C(C([C@@H](C)CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]6[C@H](NC(CCCCCCCCC7CCCCC7)=O)[C@@H](O)[C@H](O)[C@@H](CO)O6)CC5)CC[C@@]4(C)[C@]3(C)CCC2C(C)(C)C1

Other Databases

PubChem CID
42608327

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 978.31
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 12.48
Molar Refractivity 265.09

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Updated at
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