Summary

IMPPAT Phytochemical identifier: IMPHY003175

Phytochemical name: Candidin, sodium salt

Synonymous chemical names:
candidin

External chemical identifiers:
CID:23687557

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Chemical structure information

SMILES:
O=C1CCC(O)C(O)CC2(O)OC(CC(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C(C(C(OC(=O)CC(CC(C1)O)O)C)C)O)C)OC1OC(C)C(C(C1O)N)O)C(C(C2)O)C(=O)[O-].[Na+]

InChI:
InChI=1S/C47H71NO17.Na/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56;/h5-18,27-30,32-38,40-44,46,50-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60);/q;+1/p-1/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+;

InChIKey:
FHDAATLUSWDFEX-LRWPCFGKSA-M

DeepSMILES:
O=CCCCO)CO)CCO)OCCC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCOC=O)CCCCC%36)O)))O)))))C))C))O))C))))))))))))))))OCOCC)CCC6O))N))O))))))))CCC6)O))C=O)[O-].[Na+]

Functional groups:
C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C, CC(=O)[O-], CC(C)=O, CN, CO, COC(C)(C)O, COC(C)=O, COC(C)OC, [Na+]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCC(=O)OCCCCC=CC=CC=CC=CC=CC=CC=CC(OC2CCCCO2)CC2CCCC(CCCCC1)O2

Scaffold Graph/Node level:
OC1CCCCCC(O)OCCCCCCCCCCCCCCCCCCC(OC2CCCCO2)CC2CCCC(CCCCC1)O2

Scaffold Graph level:
CC1CCCCCCCCCCCCCCCCCCCC(CC2CCCCC2)CC2CCCC(CCCCCC(C)CCCCC1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Macrolides

NP Classifier Class: Polyene macrolides

NP-Likeness score: 1.646

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Chemical structure download