Structure Database (LMSD)

Common Name
Sennoside A
Systematic Name
Synonyms
LM ID
LMPK13040016
Formula
C42H38O20
Exact Mass
Calculate m/z
862.19565
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracenes and phenanthrenes [PK1304]

String Representations

InChiKey (Click to copy)
IPQVTOJGNYVQEO-KGFNBKMBSA-N
InChi (Click to copy)
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
SMILES (Click to copy)
[C@@]1([H])(C2C=CC=C(O[C@H]3[C@H](O)[C@H]([C@H](O)[C@@H](CO)O3)O)C=2C(=O)C2C(O)=CC(C(=O)O)=CC1=2)[C@]1([H])C2C=CC=C(O[C@H]3[C@H](O)[C@H]([C@H](O)[C@@H](CO)O3)O)C=2C(=O)C2C(O)=CC(C(=O)O)=CC1=2

Other Databases

KEGG ID
C10404
HMDB ID
HMDB0034317
CHEBI ID
9112
PubChem CID
73111
Cayman ID
24969

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 8
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 726.24
Topological Polar Surface Area 352.10
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 2.34
Molar Refractivity 208.46

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Updated at
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