LIPID MAPS

Structure Database (LMSD)

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Systematic Name

7α-methoxy-ergosta-5-ene-3β-ol

Synonyms

LM ID

LMST01031242

Formula

C₂₉H₅₀O₂

Exact Mass

Calculate m/z

430.38108

Sum Composition

ST 29:1;O2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Sinularia conferta (#668401)

Anthozoa (#6101)

Cytotoxic Steroids from the Vietnamese Soft Coral Sinularia conferta.,
Chem Pharm Bull (Tokyo), 2017

Pubmed ID: 28077809

String Representations

InChiKey (Click to copy)

ZBSBIRUYAOCBGI-YJCHKMCDSA-N

InChi (Click to copy)

InChI=1S/C29H50O2/c1-18(2)19(3)8-9-20(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31-7/h17-20,22-27,30H,8-16H2,1-7H3/t19-,20+,22-,23+,24-,25-,26+,27-,28-,29+/m0/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])[C@H](OC)C=C2C[C@@H](O)C1

Other Databases

PubChem CID

132942036

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 475.76

Topological Polar Surface Area 29.46

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 7.83

Molar Refractivity 130.80

Admin

Created at

7th Feb 2022

Updated at