Mathermycin (CHEBI:219627)

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CHEBI:219627 - Mathermycin

ChEBI ID	CHEBI:219627
ChEBI Name	Mathermycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C80H116N20O25S3
Net Charge	0
Average Mass	1854.124
Monoisotopic Mass	1852.75826
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CNCCCC[C@@H](C(=O)O)NC(=O)C4NC(=O)[C@H]([C@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](O)C(=O)O)NC(=O)[C@@H](CS[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS[C@@H]4C)C(=O)N[C@@H](CSC2C)C(=O)N3)NC(=O)[C@H](C)NC1=O
InChI	InChI=1S/C80H116N20O25S3/c1-9-36(2)56-74(117)86-38(4)64(107)92-52-35-128-41(7)58-77(120)93-51-34-127-42(8)60(78(121)95-56)96-67(110)48(28-44-21-14-11-15-22-44)89-72(115)53-24-18-26-100(53)55(104)31-84-66(109)47(27-43-19-12-10-13-20-43)88-68(111)49(90-70(51)113)29-82-25-17-16-23-46(79(122)123)87-76(119)59(40(6)126-33-45(81)65(108)85-37(3)63(106)91-50(32-101)69(112)97-58)98-75(118)57(39(5)102)94-54(103)30-83-73(116)61(99-71(52)114)62(105)80(124)125/h10-15,19-22,36-42,45-53,56-62,82,101-102,105H,9,16-18,23-35,81H2,1-8H3,(H,83,116)(H,84,109)(H,85,108)(H,86,117)(H,87,119)(H,88,111)(H,89,115)(H,90,113)(H,91,106)(H,92,107)(H,93,120)(H,94,103)(H,95,121)(H,96,110)(H,97,112)(H,98,118)(H,99,114)(H,122,123)(H,124,125)/t36-,37-,38-,39-,40+,41+,42?,45-,46-,47-,48-,49-,50-,51-,52+,53-,56-,57-,58-,59?,60-,61-,62+/m0/s1
InChIKey	DNVMJLMJKLCCOS-KSFQLRDRSA-N

Species of Metabolite	Component	Source	Comments
Marinactinospora (ncbitaxon:647960)	-	PubMed (28576760)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Mathermycin (CHEBI:219627) is a peptide (CHEBI:16670)

IUPAC Name
(1S,4S,13S,16S,19R,22S,25S,28S,31S,37S,41R,44R,47S,50S,53R,56R,65S,71R)-44-amino-4,16-dibenzyl-22-[(2S)-butan-2-yl]-31-[(R)-carboxy(hydroxy)methyl]-37-[(1S)-1-hydroxyethyl]-50-(hydroxymethyl)-25,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid

IUPAC Name

(1S,4S,13S,16S,19R,22S,25S,28S,31S,37S,41R,44R,47S,50S,53R,56R,65S,71R)-44-amino-4,16-dibenzyl-22-[(2S)-butan-2-yl]-31-[(R)-carboxy(hydroxy)methyl]-37-[(1S)-1-hydroxyethyl]-50-(hydroxymethyl)-25,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid