LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

carthamosterone

Systematic Name

Synonyms

LM ID

LMST01010478

Formula

C₂₉H₄₂O₈

Exact Mass

Calculate m/z

518.28797

Sum Composition

ST 29:5;O8

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CCCCNNJVLKLLKV-UYQGPDJCSA-N

InChi (Click to copy)

InChI=1S/C29H42O8/c1-25(2)15(11-24(34)37-25)10-23(33)28(5,35)22-7-9-29(36)17-12-19(30)18-13-20(31)21(32)14-26(18,3)16(17)6-8-27(22,29)4/h11-12,16,18,20-23,31-33,35-36H,6-10,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,26+,27+,28+,29+/m0/s1

SMILES (Click to copy)

C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@]([H])(CC[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CC3C(C)(C)OC(=O)C=3)C)[C@]21C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Rhaponticum carthamoides (#362630)

Magnoliopsida (#3398)

Ecdysteroids from Leuzea carthamoides,
Phytochemistry, 1988

DOI: 10.1016/0031-9422(88)84085-8

Other Databases

PubChem CID

101926945

Calculated Physicochemical Properties

Heavy Atoms 37

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 508.22

Topological Polar Surface Area 146.59

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 8

logP 3.67

Molar Refractivity 137.01

Admin

Created at

21st Jun 2021

Updated at