Structure Database (LMSD)

Common Name
bacteriohopane-,32,33,34-triol-35-cyclitolguanine
Systematic Name
Synonyms
LM ID
LMPR04000019
Formula
C42H75N3O8
Exact Mass
Calculate m/z
749.555417
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)
HBYLSHNUNMUXCU-VCJINUIQSA-N
InChi (Click to copy)
InChI=1S/C42H75N3O8/c1-23(9-10-26(47)32(49)27(48)21-53-35-31(45-36(43)44)33(50)34(51)42(35,52)22-46)24-13-18-38(4)25(24)14-19-40(6)29(38)11-12-30-39(5)17-8-16-37(2,3)28(39)15-20-41(30,40)7/h23-35,46-52H,8-22H2,1-7H3,(H4,43,44,45)/t23-,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,38-,39-,40+,41+,42?/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CCC4[C@]5(C)C(C([C@@H](C)CCC(O)C(O)C(O)COC6C(NC(N)=N)C(O)C(O)C6(O)CO)CC5)CC[C@@]4(C)[C@]3(C)CCC2C(C)(C)C1

Other Databases

CHEBI ID
188188
PubChem CID
42608326

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 761.68
Topological Polar Surface Area 212.74
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 8
logP 6.53
Molar Refractivity 208.57

Admin

Created at
-
Updated at
-