Structure Database (LMSD)

Common Name
Ehrensteroid B
Systematic Name
11α-acetoxy-23-methylcholesta-22(E)-en-3β,5α,6β-triol
Synonyms
LM ID
LMST01010483
Formula
C30H50O5
Exact Mass
Calculate m/z
490.365825
Sum Composition
ST 30:2;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sarcophyton ehrenbergi (#358800)
Anthozoa (#6101)
Polyhydroxylated steroids from the Vietnamese soft coral Sarcophyton ehrenbergi.,
Steroids, 2021
Pubmed ID: 34662651

String Representations

InChiKey (Click to copy)
WNAIKNQVRGIECG-NYTWTBIKSA-N
InChi (Click to copy)
InChI=1S/C30H50O5/c1-17(2)12-18(3)13-19(4)23-8-9-24-22-14-26(33)30(34)15-21(32)10-11-29(30,7)27(22)25(35-20(5)31)16-28(23,24)6/h13,17,19,21-27,32-34H,8-12,14-16H2,1-7H3/b18-13+/t19-,21+,22+,23-,24+,25-,26-,27-,28-,29-,30+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](O)C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)/C=C(\C)/CC(C)C)[C@@]4(C)C[C@@H](OC(C)=O)[C@]3([H])[C@@]12C

Other Databases

PubChem CID
170325800

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 516.79
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.41
Molar Refractivity 139.43

Admin

Created at
25th Oct 2021
Updated at
25th Oct 2021