Summary
SMILES: OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=CC=C/4C[C@H](NC(=C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1InChIKey: DHHFDKNIEVKVKS-FMOSSLLZSA-N
DeepSMILES: OC[C@H]O[C@@H]OcccC[C@H]/[N+]=CC=CC[C@H]NC=C6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=CC(=CC=[N+]2CCc3cc(OC4CCCCO4)ccc32)CCN1
Scaffold Graph/Node level: C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1
Scaffold Graph level: C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1
Functional groups: CC(=O)O; CC(=O)[O-]; CO; c/[N+](C)=C/C=C1C=C(C(=O)O)NCC1; cO; cO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Betalains
ClassyFire Subclass: Betacyanins and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Betalain alkaloids
Synonymous chemical names:beta-cyanin, betacyanin, cyanin, beta-, β-cyanin
External chemical identifiers:CID:6324775; ChEMBL:CHEMBL1172614; ChEBI:3080; SureChEMBL:SCHEMBL21638973
Chemical structure download