Relationship Network
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Trial: 2Herb: 2Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14292
- Core Entity Id
- 19054
- Source Entity Count
- 1
- Preferred Name
- Chlorophyl
- Name En
- Pubchem Id
- 6449992
- 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-WNRKZQPVSA-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/b34-26+;
- 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)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]
- Cas Id
- 11006-34-1
- 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
Chlorophyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chlorophyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chlorophyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
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
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
22309-13-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
22309-13-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorophyll a'
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chlorophyll a'
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
Magnesium
Role
alias
Source
HERB_v2
Preferred
No
Name
Magnesium
Role
alias
Source
itcmdb_public
Preferred
No
Name
Magnesium, (3,7,11,15-tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-N23,N24,N25,N26)-, (SP-4-2-(3S-(3alpha(2E,7S*,11S*),4beta,21alpha)))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Magnesium, (3,7,11,15-tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-N23,N24,N25,N26)-, (SP-4-2-(3S-(3alpha(2E,7S*,11S*),4beta,21alpha)))-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
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-olate22309-13-3Chlorophyll a'ChlorophyllsMagnesiumMagnesium, (3,7,11,15-tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-N23,N24,N25,N26)-, (SP-4-2-(3S-(3alpha(2E,7S*,11S*),4beta,21alpha)))-
Cross References
Trusted external identifiers retained for this final record.
Cas
11006-34-1
Herb
HBIN020380
Tcmid
23321
Tcm Id
9856
Pub Chem
6449992
Tcmbank
TCMBANKIN060729
Attributes
Merged source attributes and domain-specific metadata.
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/b34-26+;
Mol Wt
893.5089999999994
Cas Id
11006-34-1
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
In Ch Ikey
ATNHDLDRLWWWCB-WNRKZQPVSA-M
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)OC/C=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
Chlorophyll a'Chlorophylls22309-13-3Magnesium16-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-olateMagnesium, (3,7,11,15-tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-N23,N24,N25,N26)-, (SP-4-2-(3S-(3alpha(2E,7S*,11S*),4beta,21alpha)))-
Molecular Weight
724.149
Molecular Formula
Chlorophyll a (magnesium complex): C55H72MgN4O5; Chlorophyll a: C55H74N4O5; Chlorophyll b (magnesium complex): C55H70MgN4O6; Chlorophyll b: C55H72N4O6 or C55H72MgN4O5
Molecular Formula
C55H72MgN4O5
Num Rotatable Bonds
20