Siomycin C (CHEBI:225594)

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CHEBI:225594 - Siomycin C

ChEBI ID	CHEBI:225594
ChEBI Name	Siomycin C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C72H82N18O19S5
Net Charge	0
Average Mass	1663.890
Monoisotopic Mass	1662.46072
SMILES	C=C1NC(=O)C(C(C)C)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@H](C)C2NC(=O)c3csc(n3)[C@H](C(C)(O)[C@H](C)O)NC(=O)[C@@H]3CSC(=N3)/C(=C/C)NC(=O)C([C@H](C)O)NC(=O)c3csc(n3)C3(CCC(c4nc(C(=O)NC(=C)C(=O)NC(=C)C(=O)OC)cs4)=N[C@@H]3c3csc2n3)NC(=O)[C@@H](C)NC(=O)C(=C)NC1=O
InChI	InChI=1S/C72H82N18O19S5/c1-15-38-64-83-45(23-110-64)61(102)89-53(71(13,107)35(12)93)67-85-44(24-113-67)59(100)88-49-34(11)109-69(106)41-20-37(32(9)91)36-16-17-39(51(94)50(36)79-41)78-47(26(2)3)62(103)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72(70-86-46(25-114-70)60(101)87-48(33(10)92)63(104)81-38)19-18-40(80-52(72)42-21-112-66(49)82-42)65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(105)108-14/h15-17,20-22,24-26,30,32-35,39,45,47-49,51-53,78,91-94,107H,4-6,8,18-19,23H2,1-3,7,9-14H3,(H,73,96)(H,74,95)(H,75,99)(H,76,103)(H,77,97)(H,81,104)(H,87,101)(H,88,100)(H,89,102)(H,90,98)/b38-15-/t30-,32+,33+,34-,35+,39-,45+,47?,48?,49?,51+,52-,53-,71?,72?/m1/s1
InChIKey	GJTQKLKJLXFSOM-FDYYQTTASA-N

Species of Metabolite	Component	Source	Comments
Streptomyces sioyaensis (ncbitaxon:67364)	-	PubMed (4310238)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Siomycin C (CHEBI:225594) is a cyclic peptide (CHEBI:23449)

IUPAC Name
methyl 2-[2-[[2-[(11Z,15R,18S,26R,35R,46R,53S,59S)-18-[(3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8,31-bis[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

IUPAC Name

methyl 2-[2-[[2-[(11Z,15R,18S,26R,35R,46R,53S,59S)-18-[(3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8,31-bis[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

Manual Xrefs	Databases
78445226	ChemSpider