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CHEBI:209489 - Atratumycin

ChEBI IDCHEBI:209489
ChEBI NameAtratumycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC68H84N12O16
Net Charge0
Average Mass1325.488
Monoisotopic Mass1324.61282
SMILESCc1ccccc1/C=C/C(=O)N[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cnc3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(C)C)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O[C@@H]1C
InChIInChI=1S/C68H84N12O16/c1-36(2)29-47-60(87)75-50(30-40-22-25-44(82)26-23-40)68(95)96-39(6)57(77-54(84)27-24-41-16-11-10-15-38(41)5)66(93)76-51(35-81)63(90)73-48(31-43-33-70-46-20-13-12-19-45(43)46)61(88)74-49(32-53(69)83)62(89)79-58(59(86)42-17-8-7-9-18-42)67(94)80-28-14-21-52(80)64(91)78-56(37(3)4)65(92)71-34-55(85)72-47/h7-13,15-20,22-27,33,36-37,39,47-52,56-59,70,81-82,86H,14,21,28-32,34-35H2,1-6H3,(H2,69,83)(H,71,92)(H,72,85)(H,73,90)(H,74,88)(H,75,87)(H,76,93)(H,77,84)(H,78,91)(H,79,89)/b27-24+/t39-,47-,48+,49-,50-,51+,52+,56-,57+,58+,59+/m1/s1
InChIKeyUFPVKIKINBECRQ-CNSCIBEJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (30746943)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Atratumycin (CHEBI:209489) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(E)-N-[(3S,6R,9S,12S,15S,16R,19R,22R,28R,31S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-3-[(S)-hydroxy(phenyl)methyl]-19-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-16-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30-decaoxo-28-propan-2-yl-17-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontan-15-yl]-3-(2-methylphenyl)prop-2-enamide
Manual XrefsDatabases
71266955ChemSpider