Structure Database (LMSD)

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

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Leuzea carthamoides (#362630)
Magnoliopsida (#3398)
Ecdysteroids from Leuzea carthamoides,
Phytochemistry, 1988

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

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

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Created at
21st Jun 2021
Updated at
21st Jun 2021