Structure Database (LMSD)

Common Name
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol
Systematic Name
Synonyms
LM ID
LMPK12030015
Formula
C45H38O18
Exact Mass
Calculate m/z
866.20582
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Proanthocyanidins [PK1203]

String Representations

InChiKey (Click to copy)
QZNRDKYJASOYMZ-BLBVDZAISA-N
InChi (Click to copy)
InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@@H](O)[C@H](C3=C(O)C([C@@H]4C5C=CC(O)=CC=5O[C@H](C5C=C(O)C(O)=C(O)C=5)[C@H]4O)=C(O)C4C[C@H](O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=2C=C1

Other Databases

KEGG ID
C10239
CHEBI ID
8877
PubChem CID
442689

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 9
Aromatic Rings 6
Rotatable Bonds 5
Van der Waals Molecular Volume 721.12
Topological Polar Surface Area 337.35
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 18
logP 5.30
Molar Refractivity 215.68

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Created at
-
Updated at
12th Apr 2022