Structure Database (LMSD)

Common Name
Ehrensteroid E
Systematic Name
23-methyl-ergost-22E-en-3β,5α,6β,25-tetraol
Synonyms
  • (22E,24R)–23-methyl-ergost-22-en-3beta,5alpha,6beta,25-tetraol
LM ID
LMST01031219
Formula
C29H50O4
Exact Mass
Calculate m/z
462.37091
Sum Composition
ST 29:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

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)
RMWROBDBQYQJQQ-OBESSMPSSA-N
InChi (Click to copy)
InChI=1S/C29H50O4/c1-17(19(3)26(4,5)32)14-18(2)22-8-9-23-21-15-25(31)29(33)16-20(30)10-13-28(29,7)24(21)11-12-27(22,23)6/h14,18-25,30-33H,8-13,15-16H2,1-7H3/b17-14+/t18-,19+,20+,21+,22-,23+,24+,25-,27-,28-,29+/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)/[C@H](C)C(O)(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171120128

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 493.34
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 6.23
Molar Refractivity 134.50

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