Structure Database (LMSD)

Systematic Name
24-methylene-cholest-5-en-3β,23S-diol
Synonyms
  • Ergosta-5, 24(28)-diene-3beta, 23S-diol
LM ID
LMST01031106
Formula
Exact Mass
Calculate m/z
414.34978
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Litophyton erectum (#1176642)
Anthozoa (#6101)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619
Heynea trijuga (#1495524)
Magnoliopsida (#3398)
A new ergostane derivative from the leaves of Heynea trijuga Roxburgh.,
Nat Prod Res, 2021
Pubmed ID: 31951483

String Representations

InChiKey (Click to copy)
NMTGDMNIHVGVNP-UVDVHAOQSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17(2)19(4)26(30)15-18(3)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-18,21-26,29-30H,4,8-16H2,1-3,5-6H3/t18-,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])C[C@H](O)C(=C)C(C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 455.82
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.10
Molar Refractivity 125.99

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Created at
-
Updated at
15th Oct 2021