LIPID MAPS

Structure Database (LMSD)

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Common Name

Calvasterol A

Systematic Name

14α-hydroxyergosta-4,7,9,22-tetraen-3,6-dione

Synonyms

LM ID

LMST01031159

Formula

C₂₈H₃₈O₃

Exact Mass

Calculate m/z

422.282095

Sum Composition

ST 28:6;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Calvatia cyathiformis (#195951)

Agaricomycetes (#155619)

Two steroids from Calvatia cyathiformis,
Phytochemistry, 1995

DOI: 10.1016/0031-9422(94)00740-K

String Representations

InChiKey (Click to copy)

JABICPUHELULCU-OCOXMEBRSA-N

InChi (Click to copy)

InChI=1S/C28H38O3/c1-17(2)18(3)7-8-19(4)21-11-14-28(31)23-16-25(30)24-15-20(29)9-12-26(24,5)22(23)10-13-27(21,28)6/h7-8,10,15-19,21,31H,9,11-14H2,1-6H3/b8-7+/t18-,19+,21+,26+,27+,28+/m0/s1

SMILES (Click to copy)

C1CC(=O)C=C2C(=O)C=C3[C@]4(O)CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC=C3[C@@]12C

Other Databases

PubChem CID

10251684

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 454.05

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 6.04

Molar Refractivity 124.82

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Created at

11th Dec 2020

Updated at