Saalfelduracin (CHEBI:221172)

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CHEBI:221172 - Saalfelduracin

ChEBI ID	CHEBI:221172
ChEBI Name	Saalfelduracin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C69H76N18O18S6
Net Charge	0
Average Mass	1637.877
Monoisotopic Mass	1636.39092
SMILES	C=C(NC(=O)C(=C)NC(=O)c1csc([C@H]2CC[C@]34NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@H](C)N[C@@H]5C=Cc6c([C@H](C)O)cc(nc6[C@H]5O)C(=O)O[C@@H](C)[C@H](NC(=S)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)c5csc3n5)c3nc(cs3)[C@H]4N2)n1)C(=O)O
InChI	InChI=1S/C69H76N18O18S6/c1-13-36-61-80-42(21-107-61)58(99)86-50(68(12,104)33(11)90)64-82-44(23-110-64)60(106)85-46-32(10)105-66(103)39-18-35(30(8)88)34-14-15-37(48(91)47(34)76-39)70-24(2)51(92)71-25(3)52(93)72-26(4)53(94)73-28(6)55(96)87-69(67-83-43(22-111-67)57(98)84-45(31(9)89)59(100)78-36)17-16-38(77-49(69)40-19-109-63(46)79-40)62-81-41(20-108-62)56(97)74-27(5)54(95)75-29(7)65(101)102/h13-15,18-20,22-24,30-33,37-38,42,45-46,48-50,70,77,88-91,104H,3-7,16-17,21H2,1-2,8-12H3,(H,71,92)(H,72,93)(H,73,94)(H,74,97)(H,75,95)(H,78,100)(H,84,98)(H,85,106)(H,86,99)(H,87,96)(H,101,102)/b36-13+/t24-,30-,31+,32-,33+,37+,38+,42-,45-,46-,48-,49+,50+,68+,69+/m0/s1
InChIKey	AGEJUJRSMSUTBD-JVEFKGINSA-N

Species of Metabolite	Component	Source	Comments
Amycolatopsis (ncbitaxon:1813)	-	PubMed (29983054)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Saalfelduracin (CHEBI:221172) is a cyclic peptide (CHEBI:23449)

IUPAC Name
2-[[2-[[[2-[(1R,8S,11E,15R,18S,25S,26S,35R,37S,51R,53R,59S)-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-6,9,16,38,41,44,47,59-octahydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-28-oxo-23-sulanyl-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),33,38,41,44,47,54,57-nonadecaen-51-yl]-1,3-thiazol-4-yl]-hydroxymethylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid

IUPAC Name

2-[[2-[[[2-[(1R,8S,11E,15R,18S,25S,26S,35R,37S,51R,53R,59S)-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-6,9,16,38,41,44,47,59-octahydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-28-oxo-23-sulanyl-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),33,38,41,44,47,54,57-nonadecaen-51-yl]-1,3-thiazol-4-yl]-hydroxymethylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid