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CHEBI:202498 - Quinoxapeptin A

ChEBI IDCHEBI:202498
ChEBI NameQuinoxapeptin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC68H84N16O22
Net Charge0
Average Mass1477.510
Monoisotopic Mass1476.59461
SMILESCOc1ccc2nc(C(=O)N[C@@H]3COC(=O)[C@H](C(C)(C)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4[C@@H](OC(=O)[C@@H]5C[C@H]5C)CC=NN4C(=O)[C@H](NC(=O)c4cnc5cc(OC)ccc5n4)COC(=O)[C@H](C(C)(C)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4C(OC(=O)[C@@H]5C[C@H]5C)CC=NN4C3=O)cnc2c1
InChIInChI=1S/C68H84N16O22/c1-33-21-37(33)63(95)105-47-17-19-73-83-53(47)59(91)71-27-49(85)79(7)29-51(87)81(9)56(68(5,6)100)66(98)104-32-46(78-58(90)44-26-70-42-24-36(102-12)14-16-40(42)76-44)62(94)84-54(48(18-20-74-84)106-64(96)38-22-34(38)2)60(92)72-28-50(86)80(8)30-52(88)82(10)55(67(3,4)99)65(97)103-31-45(61(83)93)77-57(89)43-25-69-41-23-35(101-11)13-15-39(41)75-43/h13-16,19-20,23-26,33-34,37-38,45-48,53-56,99-100H,17-18,21-22,27-32H2,1-12H3,(H,71,91)(H,72,92)(H,77,89)(H,78,90)/t33-,34-,37-,38-,45-,46-,47+,48?,53+,54+,55-,56-/m1/s1
InChIKeyUQBUPZAJDRSUTD-RRAZMALHSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Quinoxapeptin A (CHEBI:202498) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(3R,7S,16S,23R,27S,36S,37S)-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis[(6-methoxyquinoxaline-2-carbonyl)amino]-8,11,28,31-tetramethyl-37-[(1R,2R)-2-methylcyclopropanecarbonyl]oxy-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-17-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
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