Summary

IMPPAT Phytochemical identifier: IMPHY008659

Phytochemical name: Rhein-8-glucoside calcium salt

Synonymous chemical names:
gluco-rhein, glucorhein

External chemical identifiers:
CID:54676854, ChEBI:172683

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c2c1C(=O)c1cc(cc(c1C2=O)[O-])C(=O)O)[O-].[Ca+2]

InChI:
InChI=1S/C21H18O11.Ca/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27;/h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31);/q;+2/p-2/t11-,16-,18+,19-,20+;/m1./s1

InChIKey:
XXVBCAMVOFYHJP-WJGQHNSASA-L

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))cccccc6C=O)cccccc6C%10=O)))[O-])))C=O)O))))))))[O-].[Ca+2]

Functional groups:
CO, COC, [Ca+2], cC(=O)O, cC(c)=O, c[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2c1cccc2C1CCCCO1

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C(C3CCCCO3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C(C3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthracenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.271

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Chemical structure download