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CHEBI:219086 - Sch 18640

ChEBI IDCHEBI:219086
ChEBI NameSch 18640
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC72H87N19O17S6
Net Charge0
Average Mass1683.006
Monoisotopic Mass1681.48516
SMILESC=C(NC(=O)C(=C)NC(=O)c1csc([C@H]2CC[C@]34NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)CC)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(N)=O
InChIInChI=1S/C72H87N19O17S6/c1-14-26(3)47-62(104)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)108-69(106)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-64(109)46-25-113-68(86-46)53(71(13,107)35(12)94)90-61(103)44-23-110-65(84-44)38(15-2)82-63(105)48(33(10)93)88-60(102)45-24-114-70(72)87-45/h15-17,20-22,24-26,30-35,39-40,44,47-49,51-53,79,81,92-95,107H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,104)(H,82,105)(H,88,102)(H,89,109)(H,90,103)(H,91,100)/b38-15-/t26-,30+,31+,32+,33-,34-,35-,39-,40-,44-,47+,48+,49+,51+,52-,53-,71+,72-/m1/s1
InChIKeyAFAZQKILLUAQTN-DIPKEJMWSA-N
Species of MetaboliteComponentSourceComments
Micromonospora arborensis (ncbitaxon:2116518) - DOI (10.1021/ja00407a047)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Sch 18640 (CHEBI:219086) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,40S,46S,51R,53R,59S)-37-[(2R)-butan-2-yl]-18-[(2R,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]-26,40,46-trimethyl-43-methylidene-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]-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]-1,3-thiazole-4-carboximidic acid