Cinnamomin (CHEBI:202755)

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CHEBI:202755 - Cinnamomin

ChEBI ID	CHEBI:202755
ChEBI Name	Cinnamomin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C100H168N26O37S
Net Charge	0
Average Mass	2358.656
Monoisotopic Mass	2357.17844
SMILES	CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCCCN)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(C)NC(=O)C(NC(=O)C(CS)NC(=O)C(C)NC(=O)C(N)C(C)O)C(C)O)C(C)O)C(C)O)C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C=O)CO
InChI	InChI=1S/C100H168N26O37S/c1-18-45(8)74(96(159)115-62(33-42(2)3)87(150)118-66(39-130)91(154)112-61(28-31-71(140)141)84(147)117-65(38-129)90(153)109-56(36-127)37-128)122-92(155)67(40-131)119-95(158)73(44(6)7)121-89(152)63(34-43(4)5)116-100(163)78(54(17)136)125-85(148)58(21-19-20-32-101)110-88(151)64(35-55-22-24-57(137)25-23-55)114-80(143)47(10)105-79(142)46(9)107-97(160)75(51(14)133)124-86(149)60(27-30-70(103)139)111-83(146)59(26-29-69(102)138)113-99(162)77(53(16)135)123-82(145)49(12)108-98(161)76(52(15)134)126-93(156)68(41-164)120-81(144)48(11)106-94(157)72(104)50(13)132/h22-25,36,42-54,56,58-68,72-78,128-137,164H,18-21,26-35,37-41,101,104H2,1-17H3,(H2,102,138)(H2,103,139)(H,105,142)(H,106,157)(H,107,160)(H,108,161)(H,109,153)(H,110,151)(H,111,146)(H,112,154)(H,113,162)(H,114,143)(H,115,159)(H,116,163)(H,117,147)(H,118,150)(H,119,158)(H,120,144)(H,121,152)(H,122,155)(H,123,145)(H,124,149)(H,125,148)(H,126,156)(H,140,141)
InChIKey	VPULFZZKDBGLPS-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Phytophthora cinnamomi (ncbitaxon:4785)	-	DOI (10.1016/20021-9673(00)94513-8)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Cinnamomin (CHEBI:202755) is a polypeptide (CHEBI:15841)

IUPAC Name
4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[2-[2-[[2-[[5-amino-2-[[5-amino-2-[[2-[2-[[2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[3-hydroxy-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

IUPAC Name

4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[2-[2-[[2-[[5-amino-2-[[5-amino-2-[[2-[2-[[2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[3-hydroxy-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

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78444735	ChemSpider