LIPID MAPS

Structure Database (LMSD)

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Common Name

Isovitexirone

Systematic Name

2β,3β,11α,14α,20R,22R-hexahydroxy-5β-cholest-7,25-dien-6-one

Synonyms

LM ID

LMST01010553

Formula

C₂₇H₄₂O₇

Exact Mass

Calculate m/z

478.293055

Sum Composition

ST 27:3;O7

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Leuzea carthamoides (#362630)

Magnoliopsida (#3398)

Ecdysteroids from the roots of Leuzea carthamoides,
Phytochemistry, 1994

DOI: 10.1016/S0031-9422(00)90343-1

String Representations

InChiKey (Click to copy)

IAPRWEBJOOXLAB-UKTRSHMFSA-N

InChi (Click to copy)

InChI=1S/C27H42O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,15,18-23,29-34H,1,6-10,12-13H2,2-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1

SMILES (Click to copy)

C1[C@@]2(C)[C@]([H])(C(=O)C=C3[C@]2([H])[C@H](O)C[C@@]2(C)[C@@]3(O)CC[C@]2([H])[C@@](O)([C@H](O)CCC(C)=C)C)C[C@@H](O)[C@H]1O

Other Databases

PubChem CID

101676161

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 479.83

Topological Polar Surface Area 138.45

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 7

logP 3.35

Molar Refractivity 129.58

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Created at

12th May 2023

Updated at