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CHEBI:209655 - Atrovimycin B

ChEBI IDCHEBI:209655
ChEBI NameAtrovimycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC65H90N10O19
Net Charge0
Average Mass1315.486
Monoisotopic Mass1314.63837
SMILESC/C=C/[C@H](O)[C@H](O)c1ccccc1/C=C/C(=O)N[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C65H90N10O19/c1-10-16-49(81)55(83)42-20-15-14-19-39(42)23-26-50(82)72-53-37(9)94-65(93)45(28-34(4)5)68-61(89)51(35(6)7)73-64(92)54(40-21-24-41(80)25-22-40)75-60(88)48(32-78)70-62(90)52(36(8)79)74-59(87)47(31-77)69-57(85)44(29-38-17-12-11-13-18-38)67-56(84)43(27-33(2)3)66-58(86)46(30-76)71-63(53)91/h10-26,33-37,43-49,51-55,76-81,83H,27-32H2,1-9H3,(H,66,86)(H,67,84)(H,68,89)(H,69,85)(H,70,90)(H,71,91)(H,72,82)(H,73,92)(H,74,87)(H,75,88)/b16-10+,26-23+/t36-,37+,43-,44+,45-,46+,47+,48-,49+,51+,52-,53+,54-,55-/m1/s1
InChIKeyAJONXZFZDFVVSK-PWTPVSHKSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (30958008)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Atrovimycin B (CHEBI:209655) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(E)-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-21-benzyl-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-31-methyl-3,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-[2-[(E,1R,2S)-1,2-dihydroxypent-3-enyl]phenyl]prop-2-enamide