Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006211

Phytochemical name: Rosmarinic acid

Synonymous chemical names:
rosmarinic acid, Rosmarinic acid

External chemical identifiers:
CID:CID_5281792, ChEMBL:CHEMBL324842, ChEBI:CHEBI:50371, ZINC:ZINC000000899870, FDASRS:MQE6XG29YI, SureChEMBL:SCHEMBL1650675, MolPort-001-740-341

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Chemical structure information

SMILES:
O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

InChIKey:
DOUMFZQKYFQNTF-WUTVXBCWSA-N

DeepSMILES:
O=CO[C@@H]C=O)O))Ccccccc6)O))O))))))))/C=C/cccccc6)O))O

Functional groups:
c/C=C/C(=O)OC, CC(=O)O, cO

Link to spectral information:
MSBNK-RIKEN-PR040220, MSBNK-RIKEN-PR040219, MSBNK-RIKEN-PR040218, MSBNK-RIKEN-PR040217, MSBNK-Antwerp_Univ-METOX_N108926_9C9C, MSBNK-RIKEN-PR040215, MSBNK-Antwerp_Univ-METOX_N108926_B8BB, MSBNK-Antwerp_Univ-METOX_N108926_9CB7, MSBNK-RIKEN-PR040221, MSBNK-RIKEN-PR040216, MSBNK-RIKEN_ReSpect-PM000331

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.128

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Chemical structure download