Structure Database (LMSD)

Common Name
35-aminobacteriohopane-30,31,32,33,34-pentol
Systematic Name
Synonyms
LM ID
LMPR04000009
Formula
C35H63NO5
Exact Mass
Calculate m/z
577.470625
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)
NSCULDDFRWOMLE-MBDNUQPFSA-N
InChi (Click to copy)
InChI=1S/C35H63NO5/c1-20(27(38)29(40)30(41)28(39)23(37)19-36)21-11-16-32(4)22(21)12-17-34(6)25(32)9-10-26-33(5)15-8-14-31(2,3)24(33)13-18-35(26,34)7/h20-30,37-41H,8-19,36H2,1-7H3/t20?,21?,22?,23-,24?,25?,26?,27+,28-,29+,30-,32-,33-,34+,35+/m0/s1
SMILES (Click to copy)
[C@H](O)([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)C(C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C)C

Other Databases

PubChem CID
42608316

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 607.21
Topological Polar Surface Area 127.17
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 5
logP 6.59
Molar Refractivity 165.75

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Created at
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Updated at
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