Summary
IMPPAT Phytochemical identifier: IMPHY014843
Phytochemical name: Betalains
Synonymous chemical names:betalains
External chemical identifiers:CID:56841626
Chemical structure information
SMILES:
OC[C@H]1O[C@H](Oc2cc3C[C@@H](/[N+](=CC=C4/CC(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+/m1/s1InChIKey:
DHHFDKNIEVKVKS-MLZDZRTESA-NDeepSMILES:
OC[C@H]O[C@H]OcccC[C@@H]/[N+]=CC=C/CCNC=C/6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))OFunctional groups:
CC(=O)O, CC(=O)[O-], CO, c/[N+](C)=C/C=C1/C=C(C(=O)O)NCC1, cO, cO[C@H](C)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC(=CC=[N+]2CCc3cc(OC4CCCCO4)ccc32)CCN1Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1Scaffold Graph level:
C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire 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
NP-Likeness score: 2.456
Chemical structure download