Siomycin D1 (CHEBI:223487)

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CHEBI:223487 - Siomycin D1

ChEBI ID	CHEBI:223487
ChEBI Name	Siomycin D1
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C70H79N19O18S5
Net Charge	0
Average Mass	1634.852
Monoisotopic Mass	1633.44540
SMILES	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@@H]4NC(=O)c5csc(n5)[C@@H]([C@@](C)(O)[C@H](C)O)NC(=O)[C@@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(C(C)C)N[C@@H]2C=Cc3c(CO)cc(nc3[C@H]2O)C(=O)O[C@H]4C)n1)C(N)=O
InChI	InChI=1S/C70H79N19O18S5/c1-13-36-63-82-43(22-108-63)60(102)88-51(69(12,106)33(11)92)66-84-42(23-111-66)58(100)87-47-32(10)107-67(105)39-18-34(19-90)35-14-15-37(49(93)48(35)78-39)77-45(25(2)3)61(103)76-29(7)55(97)73-27(5)54(96)74-30(8)56(98)89-70(68-85-44(24-112-68)59(101)86-46(31(9)91)62(104)80-36)17-16-38(79-50(70)40-20-110-65(47)81-40)64-83-41(21-109-64)57(99)75-28(6)53(95)72-26(4)52(71)94/h13-15,18,20-21,23-25,30-33,37,43,45-47,49-51,77,90-93,106H,4-7,16-17,19,22H2,1-3,8-12H3,(H2,71,94)(H,72,95)(H,73,97)(H,74,96)(H,75,99)(H,76,103)(H,80,104)(H,86,101)(H,87,100)(H,88,102)(H,89,98)/b36-13-/t30-,31+,32+,33+,37-,43+,45-,46+,47-,49+,50-,51+,69+,70-/m1/s1
InChIKey	GZXVYCZTRLJOKW-MTDZEBIFSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (7251492)

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 D1 (CHEBI:223487) is a cyclic peptide (CHEBI:23449)

IUPAC Name
2-[(1R,8S,11Z,15R,18R,25R,26S,35R,37R,46R,53R,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-8-[(1S)-1-hydroxyethyl]-31-(hydroxymethyl)-26,46-dimethyl-40,43-dimethylidene-28-oxo-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),4,6,9,12(63),16,19(62),21,23,29(61),30,32(60),33,38,41,44,47,51,54,57-icosaen-51-yl]-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]-1,3-thiazole-4-carboximidic acid

IUPAC Name

2-[(1R,8S,11Z,15R,18R,25R,26S,35R,37R,46R,53R,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-8-[(1S)-1-hydroxyethyl]-31-(hydroxymethyl)-26,46-dimethyl-40,43-dimethylidene-28-oxo-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),4,6,9,12(63),16,19(62),21,23,29(61),30,32(60),33,38,41,44,47,51,54,57-icosaen-51-yl]-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]-1,3-thiazole-4-carboximidic acid

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78443100	ChemSpider