Divamide A (CHEBI:219274)

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CHEBI:219274 - Divamide A

ChEBI ID	CHEBI:219274
ChEBI Name	Divamide A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C87H138N21O28S3
Net Charge	+1
Average Mass	2022.381
Monoisotopic Mass	2020.91768
SMILES	CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNCCCC[C@@H](C(=O)O)NC(=O)[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](O)C(=O)O)NC(=O)[C@@H]4CS[C@@H](C)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[N+](C)(C)C)CS[C@H]3C)C(=O)N[C@@H](CS[C@@H](C)[C@@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N4)C(=O)N2
InChI	InChI=1S/C87H137N21O28S3/c1-17-40(7)61-80(127)102-60(39(5)6)79(126)105-66-46(13)138-36-53-74(121)94-50(71(118)93-49(30-47-24-20-19-21-25-47)70(117)89-32-56(111)99-61)31-88-29-23-22-26-48(86(133)134)92-83(130)65-45(12)137-35-52(96-76(123)55(108(14,15)16)27-28-58(113)114)73(120)91-42(9)69(116)95-51(34-109)72(119)104-64(84(131)98-53)44(11)139-37-54(97-78(125)59(38(3)4)101-81(128)62(41(8)18-2)103-85(66)132)75(122)107-67(68(115)87(135)136)77(124)90-33-57(112)100-63(43(10)110)82(129)106-65/h19-21,24-25,38-46,48-55,59-68,88,109-110,115H,17-18,22-23,26-37H2,1-16H3,(H21-,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,111,112,113,114,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136)/p+1/t40-,41-,42-,43+,44-,45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68+/m0/s1
InChIKey	UCUCWKJHBRGGFM-FIKWHDLOSA-O

Species of Metabolite	Component	Source	Comments
Prochloron didemni (ncbitaxon:1216)	-	PubMed (29291350)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Divamide A (CHEBI:219274) is a peptide (CHEBI:16670)

IUPAC Name
[(2S)-1-[[(1S,4S,10S,13R,16S,19S,22S,25S,28S,34S,37S,40R,43S,46S,49S,52R,55S,58S,65S,70S)-34-benzyl-19,28-bis[(2S)-butan-2-yl]-58-carboxy-10-[(R)-carboxy(hydroxy)methyl]-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,56-octadecahydroxy-4-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-49,55,65,70-tetramethyl-16,25-di(propan-2-yl)-54,66,69-trithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,57,63-nonadecazatetracyclo[35.18.9.313,43.322,40]heptaconta-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56-octadecaen-52-yl]imino]-4-carboxy-1-hydroxybutan-2-yl]-trimethylazanium

IUPAC Name

[(2S)-1-[[(1S,4S,10S,13R,16S,19S,22S,25S,28S,34S,37S,40R,43S,46S,49S,52R,55S,58S,65S,70S)-34-benzyl-19,28-bis[(2S)-butan-2-yl]-58-carboxy-10-[(R)-carboxy(hydroxy)methyl]-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,56-octadecahydroxy-4-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-49,55,65,70-tetramethyl-16,25-di(propan-2-yl)-54,66,69-trithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,57,63-nonadecazatetracyclo[35.18.9.313,43.322,40]heptaconta-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56-octadecaen-52-yl]imino]-4-carboxy-1-hydroxybutan-2-yl]-trimethylazanium

Manual Xrefs	Databases
64808904	ChemSpider