Thiazomycin A (CHEBI:215362)

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CHEBI:215362 - Thiazomycin A

ChEBI ID	CHEBI:215362
ChEBI Name	Thiazomycin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C62H60N14O18S5
Net Charge	0
Average Mass	1449.577
Monoisotopic Mass	1448.28136
SMILES	C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@]6(C)OC(C)N(C)[C@@H]6[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O
InChI	InChI=1S/C62H60N14O18S5/c1-22(49(63)79)64-50(80)32-19-98-58(69-32)43-37(78)12-28-42(71-43)31-17-96-56(66-31)30-16-91-60(85)45-29-15-89-46(47(61(86)90-14-27-10-9-11-36(39(27)29)76(45)87)93-38-13-62(6)48(25(4)92-38)75(7)26(5)94-62)44(59-70-33(20-99-59)51(81)65-30)74-53(83)35-21-97-57(68-35)41(24(3)88-8)73-54(84)40(23(2)77)72-52(82)34-18-95-55(28)67-34/h9-12,17-21,23,25-26,30,38,40,44,46-48,77-78,87H,1,13-16H2,2-8H3,(H2,63,79)(H,64,80)(H,65,81)(H,72,82)(H,73,84)(H,74,83)/b41-24+/t23-,25+,26?,30+,38+,40+,44+,46+,47+,48-,62+/m1/s1
InChIKey	LPGAAUZJQIRAAG-CAYKKMKNSA-N

Species of Metabolite	Component	Source	Comments
Amycolatopsis (ncbitaxon:1813)	-	PubMed (17917238)

Roles Classification

Chemical Role:

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Thiazomycin A (CHEBI:215362) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
2-[(1S,18S,21E,28S,29S,30S)-30-[[(3aR,4S,6S,7aS)-2,3,4,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide

IUPAC Name

2-[(1S,18S,21E,28S,29S,30S)-30-[[(3aR,4S,6S,7aS)-2,3,4,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide

Manual Xrefs	Databases
24709851	ChemSpider