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CHEBI:212232 - Omnipeptin

ChEBI IDCHEBI:212232
ChEBI NameOmnipeptin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC64H82ClN13O22
Net Charge0
Average Mass1420.882
Monoisotopic Mass1419.53859
SMILESCC1CN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3cnc4cc(Cl)ccc34)NC(=O)[C@H](C(C)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](N)C(=O)O)C(O)c3ccc(O)cc3)C(C)O)COC(=O)[C@@H]2C1O
InChIInChI=1S/C64H82ClN13O22/c1-27(2)46-58(92)71-41(19-31-9-7-6-8-10-31)62(96)78-24-28(3)51(85)50(78)64(99)100-26-43(57(91)76-47(29(4)53(67)87)59(93)70-40(55(89)75-46)20-33-23-68-39-21-34(65)13-16-36(33)39)73-60(94)48(30(5)80)77-54(88)38(17-18-45(83)84)69-56(90)42(25-79)72-61(95)49(74-44(82)22-37(66)63(97)98)52(86)32-11-14-35(81)15-12-32/h6-16,21,23,27-30,37-38,40-43,46-52,68,79-81,85-86H,17-20,22,24-26,66H2,1-5H3,(H2,67,87)(H,69,90)(H,70,93)(H,71,92)(H,72,95)(H,73,94)(H,74,82)(H,75,89)(H,76,91)(H,77,88)(H,83,84)(H,97,98)/t28?,29?,30?,37-,38+,40-,41-,42-,43-,46+,47-,48-,49-,50-,51?,52?/m0/s1
InChIKeyTVZYKKNRWFVGID-XMQDSMCMSA-N
Species of MetaboliteComponentSourceComments
Streptomyces albus (ncbitaxon:1888) - PubMed (31451725)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Omnipeptin (CHEBI:212232) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4R)-4-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(3S,6R,9S,12S,15S,19S)-12-(1-amino-1-oxopropan-2-yl)-3-benzyl-9-[(6-chloro-1H-indol-3-yl)methyl]-20-hydroxy-21-methyl-2,5,8,11,14,18-hexaoxo-6-propan-2-yl-17-oxa-1,4,7,10,13-pentazabicyclo[17.3.0]docosan-15-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid