Structure Database (LMSD)

Common Name
Aervecdysteroid C
Systematic Name
14,20,22R,25-Hexahydroxy-24R-methyl-5β-cholesta-7-ene-6-one
Synonyms
  • 14,20,22R,25-Hexahydroxy-5beta-campesta-7-ene-6-one
LM ID
LMST01031316
Formula
C28H46O7
Exact Mass
Calculate m/z
494.324355
Sum Composition
ST 28:2;O7
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aerva javanica (#240009)
Magnoliopsida (#3398)
Ecdysteroids from the flowers of Aerva javanica.,
Steroids, 2013
Pubmed ID: 23933119

String Representations

InChiKey (Click to copy)
MRIMIZCFGDVPMA-OAACSJSGSA-N
InChi (Click to copy)
InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)21-8-10-28(35)18-14-20(30)19-12-16(29)13-22(31)26(19,5)17(18)7-9-25(21,28)4/h14-17,19,21-23,29,31-35H,7-13H2,1-6H3/t15-,16-,17+,19+,21+,22-,23-,25-,26-,27-,28-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@](CC[C@]4([C@@]3(O)CC[C@]4([H])[C@@](O)([C@H](O)C[C@@H](C)C(O)(C)C)C)C)([H])[C@]21C

Other Databases

PubChem CID
102100308

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 499.77
Topological Polar Surface Area 138.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 3.82
Molar Refractivity 134.22

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Created at
11th May 2023
Updated at
11th May 2023