Structure Database (LMSD)
Common Name
2-methylbacteriohopane-32,33,34,35-tetrol
Systematic Name
Synonyms
3D model of 2-methylbacteriohopane-32,33,34,35-tetrol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
PUIJQPKZJCMHTP-VNTKYKRPSA-N
InChi (Click to copy)
InChI=1S/C36H64O4/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-26(38)31(40)27(39)21-37/h22-31,37-40H,9-21H2,1-8H3/t22-,23?,24?,25?,26-,27+,28?,29?,30?,31-,33+,34+,35-,36-/m1/s1
SMILES (Click to copy)
C(C[C@@H](O)[C@@H](O)[C@@H](O)CO)C(C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)C[C@H](C)CC2(C)C)C
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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
5
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
604.72
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
8.36
Molar Refractivity
164.52
Admin
Created at
-
Updated at
-