Planosporicin (CHEBI:226796)

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CHEBI:226796 - Planosporicin

ChEBI ID	CHEBI:226796
ChEBI Name	Planosporicin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C90H125N27O28S5
Net Charge	0
Average Mass	2193.486
Monoisotopic Mass	2191.77909
SMILES	C=C1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)CSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CSCC[C@H](NC(=O)[C@H](CSC[C@@H]4NC(=O)CNC(=O)[C@H](CSC[C@@H]5NC(=O)[C@H](Cc6cncn6)NC(=O)[C@H](CSC[C@@H](C(=O)N6CCC[C@H]6C(=O)NCC(=O)O)NC5=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O)NC(=O)[C@H](Cc2cnc4ccccc24)NC1=O)C(=O)N3
InChI	InChI=1S/C90H125N27O28S5/c1-8-41(5)69(91)87(142)103-47(9-2)75(130)108-60-37-149-36-59-81(136)104-49(16-17-67(123)124)73(128)96-26-64(120)94-25-63(119)95-27-65(121)101-53-31-147-34-58-83(138)114-61(90(145)117-19-12-15-62(117)86(141)98-29-68(125)126)38-150-35-57(82(137)107-52(78(133)111-58)22-45-24-92-39-99-45)112-79(134)54(102-66(122)28-97-74(53)129)32-148-33-56(80(135)105-50-18-20-146-30-55(109-76(50)131)85(140)116-71(43(7)118)89(144)113-59)110-77(132)51(21-44-23-93-48-14-11-10-13-46(44)48)106-72(127)42(6)100-88(143)70(40(3)4)115-84(60)139/h9-11,13-14,23-24,39-41,43,49-62,69-71,93,118H,6,8,12,15-22,25-38,91H2,1-5,7H3,(H,92,99)(H,94,120)(H,95,119)(H,96,128)(H,97,129)(H,98,141)(H,100,143)(H,101,121)(H,102,122)(H,103,142)(H,104,136)(H,105,135)(H,106,127)(H,107,137)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,144)(H,114,138)(H,115,139)(H,116,140)(H,123,124)(H,125,126)/b47-9-/t41-,43+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-/m0/s1
InChIKey	LEODRKCPDOGTPF-BGZBNVMXSA-N

Species of Metabolite	Component	Source	Comments
Planomonosporaspecies (ncbitaxon:2028102)	-	PubMed (17469849)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Planosporicin (CHEBI:226796) is a polypeptide (CHEBI:15841)

IUPAC Name
3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]-60-[(1R)-1-hydroxyethyl]-72-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-41-propan-2-yl-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecazapentacyclo[32.15.13.55,19.58,15.252,57]tetraheptacontan-31-yl]propanoic acid

IUPAC Name

3-[(1R,5R,8R,12R,15R,19R,31S,34R,38R,41S,47S,52S,57R,60S,72S)-38-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]-60-[(1R)-1-hydroxyethyl]-72-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-44-methylidene-6,14,21,24,27,30,33,39,42,45,48,50,58,61,64,65,68,71,74-nonadecaoxo-41-propan-2-yl-3,10,17,36,55-pentathia-7,13,20,23,26,29,32,40,43,46,49,51,59,62,63,66,69,70,73-nonadecazapentacyclo[32.15.13.55,19.58,15.252,57]tetraheptacontan-31-yl]propanoic acid

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78437815	ChemSpider