pheophytin a (CHEBI:44898)

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CHEBI:44898 - pheophytin a

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ChEBI Name	pheophytin a

ChEBI ID	CHEBI:44898

ChEBI ASCII Name	pheophytin a

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:38255, CHEBI:44895

Supplier Information	ChemicalBook:CB7399440, eMolecules:484241, ZINC000000084153

Download	Molfile XML SDF

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Molfile

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M END): 26 ms

reading 138 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

138 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C55H74N4O5

Net Charge

Average Mass

871.20002

Monoisotopic Mass

870.56592

InChI

InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1

InChIKey

CQIKWXUXPNUNDV-RCBXBCQGSA-N

SMILES

CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C

ChEBI Ontology
Outgoing	pheophytin a (CHEBI:44898) is a pheophytin (CHEBI:8108) pheophytin a (CHEBI:44898) is conjugate acid of pheophytin a(1−) (CHEBI:136840)

Incoming	pheophytin a(1−) (CHEBI:136840) is conjugate base of pheophytin a (CHEBI:44898)

Synonyms	Sources
methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate	IUPAC
phaeophytin a	COMe
Phäophytin-a	ChEBI
PHEOPHYTIN A	PDBeChem
pheophytin a	JCBN

Manual Xrefs	Databases
C05797	KEGG COMPOUND
MOL000163	COMe
PHO	PDBeChem
View more database links

Registry Numbers	Types	Sources
1208782	Beilstein Registry Number	Beilstein
414770	Gmelin Registry Number	Gmelin
603-17-8	CAS Registry Number	ChemIDplus
665838	Gmelin Registry Number	Gmelin
6889741	Beilstein Registry Number	Beilstein
79531	Beilstein Registry Number	Beilstein

Last Modified

05 July 2017

CHEBI:44898 - pheophytin a

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