Structure Database (LMSD)

Common Name
24Z-20,26-dihydroxy- 24(28)-dehydro-28-methyl-ecdysone
Systematic Name
(24Z)-2β,3β,14α,20R,22R,25,26-heptahydroxy-5β-stigmasta-5,24(28)-7,24(28)-diene-6-one
Synonyms
LM ID
LMST01040305
Formula
C29H46O8
Exact Mass
Calculate m/z
522.319271
Sum Composition
ST 29:3;O8
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tournefortia sibirica (#244089)
Magnoliopsida (#3398)
No citation found

String Representations

InChiKey (Click to copy)
GTONXEULIHNBHS-DPOQDBRJSA-N
InChi (Click to copy)
InChI=1S/C29H46O8/c1-6-16(27(4,35)15-30)11-24(34)28(5,36)23-8-10-29(37)18-12-20(31)19-13-21(32)22(33)14-25(19,2)17(18)7-9-26(23,29)3/h6,12,17,19,21-24,30,32-37H,7-11,13-15H2,1-5H3/b16-6-/t17-,19-,21+,22-,23-,24+,25+,26+,27?,28+,29+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)[C@H](O)C/C(=C/C)/C(O)(C)CO)[H])=O

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 523.22
Topological Polar Surface Area 158.68
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 8
logP 3.39
Molar Refractivity 140.72

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Created at
7th Jan 2025
Updated at
7th Jan 2025