Structure Database (LMSD)

Common Name
bacteriohopanetetrol cyclitol
Systematic Name
Synonyms
LM ID
LMPR04000018
Formula
C41H73NO8
Exact Mass
Calculate m/z
707.53362
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)
BDUDNTRWKFDSBE-VAARQNCOSA-N
InChi (Click to copy)
InChI=1S/C41H73NO8/c1-23(9-10-26(44)33(46)27(45)22-49-36-32(42)35(48)34(47)28(21-43)50-36)24-13-18-38(4)25(24)14-19-40(6)30(38)11-12-31-39(5)17-8-16-37(2,3)29(39)15-20-41(31,40)7/h23-36,43-48H,8-22,42H2,1-7H3/t23?,24?,25?,26-,27+,28-,29?,30?,31?,32-,33-,34-,35-,36-,38+,39+,40-,41-/m1/s1
SMILES (Click to copy)
CC(C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C)CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
42608325

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 6
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 725.02
Topological Polar Surface Area 167.93
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 8
logP 7.62
Molar Refractivity 197.63

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Updated at
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