Summary

IMPPAT Phytochemical identifier: IMPHY015706

Phytochemical name: Glycopeptide

Synonymous chemical names:
glycopeptide

External chemical identifiers:
CID:56928060, ChEBI:141615

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Chemical structure information

SMILES:
NCCCC[C@H](C(=O)N[C@H](C(=O)O)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](NC(=O)C(O[C@@H]1[C@@H](NCC)C(O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C)C

InChI:
InChI=1S/C36H64N8O17/c1-6-39-25-29(28(22(14-46)59-35(25)57)61-36-24(42-18(5)47)27(50)26(49)21(13-45)60-36)58-17(4)32(53)40-15(2)31(52)44-19(30(38)51)10-11-23(48)43-20(9-7-8-12-37)33(54)41-16(3)34(55)56/h15-17,19-22,24-29,35-36,39,45-46,49-50,57H,6-14,37H2,1-5H3,(H2,38,51)(H,40,53)(H,41,54)(H,42,47)(H,43,48)(H,44,52)(H,55,56)/t15-,16+,17?,19-,20-,21-,22-,24-,25-,26-,27-,28-,29-,35?,36+/m1/s1

InChIKey:
DQJCDTNMLBYVAY-ZXXIYAEKSA-N

DeepSMILES:
NCCCC[C@H]C=O)N[C@H]C=O)O))C))))NC=O)CC[C@H]C=O)N))NC=O)[C@H]NC=O)CO[C@@H][C@@H]NCC)))CO)O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6NC=O)C))))O))O)))))))CO))))))))C))))C

Functional groups:
CC(=O)NC, CC(=O)O, CC(N)=O, CN, CNC, CNC(C)=O, CO, COC, COC(C)O, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP-Likeness score: 0.829

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Chemical structure download