LIPID MAPS

Structure Database (LMSD)

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Common Name

Sarcophytosterol

Systematic Name

23R-Methyl-ergosta-5,16-diene-3β,20R-diol

Synonyms

LM ID

LMST01031222

Formula

C₂₉H₄₈O₂

Exact Mass

Calculate m/z

428.36543

Sum Composition

ST 29:2;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Lobophytum sarcophytoides (#358784)

Anthozoa (#6101)

Steroid and cembranoids from the Dongsha atoll soft coral Lobophytum sarcophytoides,
Tetrahedron, 2010

DOI: 10.1016/j.tet.2010.06.094

String Representations

InChiKey (Click to copy)

IRLJYXHINXXWKC-GHZBUWTKSA-N

InChi (Click to copy)

InChI=1S/C29H48O2/c1-18(2)20(4)19(3)17-29(7,31)26-11-10-24-23-9-8-21-16-22(30)12-14-27(21,5)25(23)13-15-28(24,26)6/h8,11,18-20,22-25,30-31H,9-10,12-17H2,1-7H3/t19-,20-,22+,23+,24+,25+,27+,28+,29-/m1/s1

SMILES (Click to copy)

C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC=C([C@@](O)(C)C[C@@H](C)[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

46938955

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 473.12

Topological Polar Surface Area 40.46

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 7.49

Molar Refractivity 130.61

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Created at

25th Oct 2021

Updated at