Parasiticein (CHEBI:207872)

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CHEBI:207872 - Parasiticein

ChEBI ID	CHEBI:207872
ChEBI Name	Parasiticein
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C100H167N25O38S
Net Charge	0
Average Mass	2359.640
Monoisotopic Mass	2358.16246
SMILES	CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CS)NC(=O)C(NC(=O)C(N)C(C)O)C(C)O)C(C)O)C(C)O)C(C)O)C(C)O)C(C)C)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(C=O)CO)C(C)O
InChI	InChI=1S/C100H167N25O38S/c1-21-43(10)72(94(157)113-59(30-39(2)3)84(147)114-63(36-128)88(151)112-62(33-68(140)141)87(150)121-74(49(16)132)96(159)107-55(34-126)35-127)119-89(152)64(37-129)115-93(156)71(42(8)9)118-85(148)60(31-40(4)5)110-81(144)46(13)105-92(155)70(41(6)7)117-86(149)61(32-54-22-24-56(137)25-23-54)111-80(143)45(12)104-79(142)44(11)106-95(158)73(48(15)131)120-83(146)58(27-29-67(102)139)108-82(145)57(26-28-66(101)138)109-97(160)76(51(18)134)124-100(163)78(53(20)136)125-99(162)77(52(19)135)122-90(153)65(38-164)116-98(161)75(50(17)133)123-91(154)69(103)47(14)130/h22-25,34,39-53,55,57-65,69-78,127-137,164H,21,26-33,35-38,103H2,1-20H3,(H2,101,138)(H2,102,139)(H,104,142)(H,105,155)(H,106,158)(H,107,159)(H,108,145)(H,109,160)(H,110,144)(H,111,143)(H,112,151)(H,113,157)(H,114,147)(H,115,156)(H,116,161)(H,117,149)(H,118,148)(H,119,152)(H,120,146)(H,121,150)(H,122,153)(H,123,154)(H,124,163)(H,125,162)(H,140,141)
InChIKey	BALTWAQVILXBCN-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Phytophthora parasitica (ncbitaxon:4792)	-	DOI (10.1111/j.1365-3059.1992.tb02351.x)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Parasiticein (CHEBI:207872) is a polypeptide (CHEBI:15841)

IUPAC Name
3-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[2-[[2-[[5-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[3-hydroxy-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

IUPAC Name

3-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[2-[[2-[[5-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[3-hydroxy-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

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