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CHEBI:209647 - Atrovimycin

ChEBI IDCHEBI:209647
ChEBI NameAtrovimycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC65H90N10O20
Net Charge0
Average Mass1331.485
Monoisotopic Mass1330.63329
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]([C@H](O)c2ccccc2)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/C65H90N10O20/c1-10-16-47(81)55(84)41-20-15-14-17-37(41)23-26-48(82)71-51-36(9)95-65(94)43(28-33(4)5)67-60(89)49(34(6)7)72-63(92)52(38-21-24-40(80)25-22-38)74-59(88)46(31-78)68-61(90)50(35(8)79)73-58(87)45(30-77)70-64(93)53(54(83)39-18-12-11-13-19-39)75-56(85)42(27-32(2)3)66-57(86)44(29-76)69-62(51)91/h10-26,32-36,42-47,49-55,76-81,83-84H,27-31H2,1-9H3,(H,66,86)(H,67,89)(H,68,90)(H,69,91)(H,70,93)(H,71,82)(H,72,92)(H,73,87)(H,74,88)(H,75,85)/b16-10+,26-23+/t35-,36+,42-,43-,44+,45+,46-,47+,49+,50-,51+,52-,53+,54-,55-/m1/s1
InChIKeyTZSMAOIVOPIADO-ZNXQRINOSA-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 (CHEBI:209647) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(E)-3-[2-[(E,1R,2S)-1,2-dihydroxypent-3-enyl]phenyl]-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-21-[(R)-hydroxy(phenyl)methyl]-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]prop-2-enamide