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CHEBI:226664 - Taromycin B

ChEBI IDCHEBI:226664
ChEBI NameTaromycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC71H93Cl2N17O25
Net Charge0
Average Mass1655.525
Monoisotopic Mass1653.59056
SMILESCCC(C)C=CC=CC(=O)N[C@@H](Cc1cnc2cc(Cl)ccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccc(Cl)cc2N)C(=O)O[C@@H]1C
InChIInChI=1S/C71H93Cl2N17O25/c1-7-31(2)11-8-9-13-52(93)83-44(20-36-28-77-43-22-38(73)14-16-39(36)43)66(109)85-45(24-51(76)92)67(110)87-48(27-58(102)103)68(111)90-60-35(6)115-71(114)49(23-50(91)40-17-15-37(72)21-41(40)75)88-70(113)59(32(3)19-55(96)97)89-62(105)33(4)80-53(94)29-78-63(106)46(25-56(98)99)84-61(104)34(5)81-65(108)47(26-57(100)101)86-64(107)42(12-10-18-74)82-54(95)30-79-69(60)112/h8-9,11,13-17,21-22,28,31-35,42,44-49,59-60,77H,7,10,12,18-20,23-27,29-30,74-75H2,1-6H3,(H2,76,92)(H,78,106)(H,79,112)(H,80,94)(H,81,108)(H,82,95)(H,83,93)(H,84,104)(H,85,109)(H,86,107)(H,87,110)(H,88,113)(H,89,105)(H,90,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t31?,32-,33-,34-,35-,42+,44+,45-,46+,47+,48+,49+,59+,60+/m1/s1
InChIKeyFERWSKLZJQKSKR-FUUISUMSSA-N
Species of MetaboliteComponentSourceComments
Saccharomonospora (ncbitaxon:1851) - PubMed (29184121)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Taromycin B (CHEBI:226664) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-(6-methylocta-2,4-dienoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid