LIPID MAPS

Structure Database (LMSD)

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Systematic Name

4α-Methyl-5αergosta-22(E),24(28)-dien-3β-ol

Synonyms

LM ID

LMST01031240

Formula

C₂₉H₄₈O

Exact Mass

Calculate m/z

412.370515

Sum Composition

ST 29:2;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Litophyton (#2641924)

Anthozoa (#6101)

4α-Methylergosta-22(E),24(28)-dien-3β-ol, a New Marine Sterol from the Octocoral Nephthea columnaris.,
Nat Prod Commun, 2017

Pubmed ID: 30549881

String Representations

InChiKey (Click to copy)

ORPPUKHNDXTVIT-JLKVGPMGSA-N

InChi (Click to copy)

InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-9,18,20-27,30H,3,10-17H2,1-2,4-7H3/b9-8+/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1

SMILES (Click to copy)

C1C[C@H](O)[C@@H](C)[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)/C=C/C(C(C)C)=C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

14826722

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 464.33

Topological Polar Surface Area 20.23

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 1

logP 7.94

Molar Refractivity 128.56

Admin

Created at

7th Feb 2022

Updated at