Structure Database (LMSD)

Common Name
2R-methyl-bacteriohopanetetrol
Systematic Name
2R-methyl-bacteriohopanetetrol
Synonyms
  • 2-methyl-bacteriohopanetetrol
LM ID
LMPR04000034
Status
Active
Exact Mass
Calculate m/z
558.501195
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class

String Representations

InChiKey (Click to copy)
ALSMYYFPYFVSSK-DNMANSADSA-N
InChi (Click to copy)
InChI=1S/C37H66O3/c1-23-20-33(4,5)30-16-19-37(9)32(35(30,7)21-23)13-12-31-34(6)17-14-26(27(34)15-18-36(31,37)8)24(2)10-11-28(39)25(3)29(40)22-38/h23-32,38-40H,10-22H2,1-9H3/t23-,24?,25-,26-,27+,28-,29+,30+,31-,32-,34+,35+,36-,37-/m1/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3([H])[C@@]4(C)CC[C@H](C(CC[C@@H](O)[C@@H](C)[C@@H](O)CO)C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)C[C@@H](C)C[C@]21C

References

Reference
Identification of a methylase required for 2-methylhopanoid production and implications for the interpretation of sedimentary hopanes, Welander, P. V. et al. PNAS, (2010) 7(19), 8537-8542
http://www.pnas.org/content/107/19/8537.abstract

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhodopseudomonas palustris (#1076)
Alphaproteobacteria (#28211)
Identification of a methylase required for 2-methylhopanoid production and implications for the interpretation of sedimentary hopanes.,
Proc Natl Acad Sci U S A, 2010
Pubmed ID: 20421508

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 613.23
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 9.35
Molar Refractivity 167.17

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Created at
22nd Oct 2019
Updated at
22nd Oct 2019