Taromycin A (CHEBI:219845)

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CHEBI:219845 - Taromycin A

ChEBI ID	CHEBI:219845
ChEBI Name	Taromycin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C70H91Cl2N17O25
Net Charge	0
Average Mass	1641.498
Monoisotopic Mass	1639.57491
SMILES	CCC/C=C/C=C/C(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
InChI	InChI=1S/C70H91Cl2N17O25/c1-6-7-8-9-10-13-51(92)82-43(20-35-28-76-42-22-37(72)14-16-38(35)42)65(108)84-44(24-50(75)91)66(109)86-47(27-57(101)102)67(110)89-59-34(5)114-70(113)48(23-49(90)39-17-15-36(71)21-40(39)74)87-69(112)58(31(2)19-54(95)96)88-61(104)32(3)79-52(93)29-77-62(105)45(25-55(97)98)83-60(103)33(4)80-64(107)46(26-56(99)100)85-63(106)41(12-11-18-73)81-53(94)30-78-68(59)111/h8-10,13-17,21-22,28,31-34,41,43-48,58-59,76H,6-7,11-12,18-20,23-27,29-30,73-74H2,1-5H3,(H2,75,91)(H,77,105)(H,78,111)(H,79,93)(H,80,107)(H,81,94)(H,82,92)(H,83,103)(H,84,108)(H,85,106)(H,86,109)(H,87,112)(H,88,104)(H,89,110)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/b9-8+,13-10+/t31-,32-,33-,34-,41+,43+,44-,45+,46+,47+,48+,58+,59+/m1/s1
InChIKey	SDWVVLSMGFBQOZ-WLQCZBCJSA-N

Species of Metabolite	Component	Source	Comments
Saccharomonospora (ncbitaxon:1851)	-	PubMed (24449899)

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 A (CHEBI:219845) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E)-octa-2,4-dienoyl]amino]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

IUPAC Name

(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E)-octa-2,4-dienoyl]amino]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

Manual Xrefs	Databases
32674805	ChemSpider