ITCMDBv1
IngredientID 14293

Chlorophyll

C55H72MgN4O5

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14293
Core Entity Id
19055
Source Entity Count
1
Preferred Name
Chlorophyll
Name En
Pubchem Id
16667503
Smiles Canonical
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]
Molecular Formula
C55H72MgN4O5
Molecular Weight
893.5090
Inchikey
ATNHDLDRLWWWCB-UHFFFAOYSA-M
Inchi
InChI=1S/C55H73N4O5.Mg/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;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1
Isomeric Smiles
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]
Cas Id
Ob Score
Mol Logp
9.6696
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
20
Drug Likeness
0.0730
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Chlorophyll
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chlorophyll
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chlorophyll
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chlorophyll
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chlorophyll
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1406-65-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1406-65-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 5748352
Role
alias
Source
itcmdb_public
Preferred
No
Name
CID 5748352
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorophylls
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chlorophylls
Role
alias
Source
HERB_v2
Preferred
No
Name
G77831
Role
alias
Source
itcmdb_public
Preferred
No
Name
G77831
Role
alias
Source
HERB_v2
Preferred
No
Name
Magnesium
Role
alias
Source
HERB_v2
Preferred
No
Name
Magnesium
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q133878
Role
alias
Source
HERB_v2
Preferred
No
Name
Q133878
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q43177
Role
alias
Source
HERB_v2
Preferred
No
Name
Q43177
Role
alias
Source
itcmdb_public
Preferred
No
Name
magnesium(2+) 16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.1(1)?,(1)(3).1(1)?,(1)?.0(2),?]hexacosa-1(23),5,7,9,11,13(25),14,16,18(24),19-decaene-2,26-diide
Role
alias
Source
itcmdb_public
Preferred
No
Name
magnesium(2+) 16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.1(1)?,(1)(3).1(1)?,(1)?.0(2),?]hexacosa-1(23),5,7,9,11,13(25),14,16,18(24),19-decaene-2,26-diide
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate1406-65-116-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olateCID 5748352ChlorophyllsG77831MagnesiumQ133878Q43177magnesium(2+) 16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.1(1)?,(1)(3).1(1)?,(1)?.0(2),?]hexacosa-1(23),5,7,9,11,13(25),14,16,18(24),19-decaene-2,26-diide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020381
Tcmid
33446
Sym Map
SMIT22911
Pub Chem
166675035748352
Tcmbank
TCMBANKIN024623
Itcmdb Generated
ITX-INGREDIENT-52DA563B635E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C55H73N4O5.Mg/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;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1
Mol Wt
893.5089999999994
Smiles
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]
Mol Log P
9.66962
Version
v2
In Ch Ikey
ATNHDLDRLWWWCB-UHFFFAOYSA-M
Suppress
0
Num Hdonors
0
Drug Likeness
0.073
Num Hacceptors
8
Isomeric Smiles
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]
Canonical Smiles
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]
Herb Alias Names
1406-65-1ChlorophyllsMagnesium(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olateMagnesium16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olateCID 5748352G77831Q43177Q133878magnesium(2+) 16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.1(1)?,(1)(3).1(1)?,(1)?.0(2),?]hexacosa-1(23),5,7,9,11,13(25),14,16,18(24),19-decaene-2,26-diide
Molecular Weight
893.5 g/mol
Molecular Formula
C55H72MgN4O5
Molecular Formula
C55H72MgN4O5
Num Rotatable Bonds
20