Structure Database (LMSD)
Common Name
bacteriohopane-32,33,34,35-tetrol
Systematic Name
Synonyms
3D model of bacteriohopane-32,33,34,35-tetrol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
Rapid Commun Mass Spectrom, 2007
Pubmed ID:
17294511
DOI:
10.1002/rcm.2911
String Representations
InChiKey (Click to copy)
JMKBTQYGOKJMBJ-CFWIQLKESA-N
InChi (Click to copy)
InChI=1S/C35H62O4/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-39H,8-21H2,1-7H3/t22?,23?,24?,25-,26+,27?,28?,29?,30-,32+,33+,34-,35-/m1/s1
SMILES (Click to copy)
C(O)[C@H](O)[C@H](O)[C@H](O)CCC(C)C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
5
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
587.42
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
8.11
Molar Refractivity
159.98
Admin
Created at
-
Updated at
7th Apr 2022