Structure Database (LMSD)

Common Name
Blechnoside B
Systematic Name
25-O-(β-D-glucopyranosyl)-3β,14α,22R,25-tetrahydroxy-2-5β-cholest-7-en-6-one
Synonyms
  • 2-deoxyecdysone 25-beta-d-glycopyranoside
LM ID
LMST01010536
Formula
C33H54O10
Exact Mass
Calculate m/z
610.3717
Sum Composition
ST 27:2;O5;Hex
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
Parablechnum minus (#393576)
Polypodiopsida (#241806)
Blechnosides A and B: Ecdysteroid glycosides from Blechnum minus,
Phytochemistry, 1986

String Representations

InChiKey (Click to copy)
OVBHAHZBRSIVHE-CCSXLKAASA-N
InChi (Click to copy)
InChI=1S/C33H54O10/c1-17(23(36)9-10-30(2,3)43-29-28(40)27(39)26(38)25(16-34)42-29)19-8-13-33(41)21-15-24(37)22-14-18(35)6-11-31(22,4)20(21)7-12-32(19,33)5/h15,17-20,22-23,25-29,34-36,38-41H,6-14,16H2,1-5H3/t17-,18-,19+,20-,22-,23+,25+,26+,27-,28+,29-,31+,32+,33+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@H](C)[C@H](O)CCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)(C)C)[H])=O

Other Databases

PubChem CID
152757719

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 600.28
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 4.45
Molar Refractivity 161.48

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Created at
5th May 2023
Updated at
5th May 2023