Structure Database (LMSD)

Systematic Name
24-methylene-ergosta-5-en-3β,7α-diol
Synonyms
LM ID
LMST01031178
Formula
Exact Mass
Calculate m/z
414.34978
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aphanamixis polystachya (#201010)
Magnoliopsida (#3398)
Daturmetesides A-E, five new ergostane-type C28 sterols from the leaves of Datura metel L.,
Steroids, 2020
Pubmed ID: 31982422
Pseudobersama mossambicensis (#356277)
Magnoliopsida (#3398)
Bioactive ergost-5-ene-3 beta, 7 alpha-diol derivatives from Pseudobersama mossambicensis.,
J Nat Prod, 1992
Pubmed ID: 1479381

String Representations

InChiKey (Click to copy)
OIBDKISTMGYAJC-JEPZXVLISA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-17,19,21-26,29-30H,3,7-15H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25-,26+,27+,28-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
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
10th Jun 2021
Updated at
10th Jun 2021