Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 8Reference: 4Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36538
- Core Entity Id
- 43806
- Source Entity Count
- 1
- Preferred Name
- Vitamin b6
- Name En
- Pubchem Id
- 104817
- Smiles Canonical
- CC1=NC=C(C(=C1O)CO)CO
- Molecular Formula
- C8H8NO6P-2
- Molecular Weight
- 245.1270
- Inchikey
- NGVDGCNFYWLIFO-UHFFFAOYSA-L
- Inchi
- InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2
- Isomeric Smiles
- CC1=NC=C(C(=C1O)C=O)COP(=O)([O-])[O-]
- Cas Id
- 65-23-6
- Ob Score
- 61.5400
- Mol Logp
- -0.7466
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vitamin B6
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vitamin B6
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitamin b6
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitamin b6
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vitamin b6
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl phosphate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl phosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl phosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
(4-methanoyl-6-methyl-5-oxidanyl-pyridin-3-yl)methyl phosphate
Role
alias
Source
SymMap_v2
Preferred
No
Name
124051-94-1
Role
alias
Source
HERB_v2
Preferred
No
Name
124051-94-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
124051-94-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate dianion
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate dianion
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate dianion
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate(2-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate(2-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate(2-)
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, ion (2-)
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, ion (2-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, ion (2-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
A825565
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LD8P2
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:597326
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:597326
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:597326
Role
alias
Source
HERB_v2
Preferred
No
Name
CJ-05245
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-24195
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q27225781
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27225781
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyridoxal 5'-phosphate dianion
Role
alias
Source
SymMap_v2
Preferred
No
Name
pyridoxal 5'-phosphate dianion
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyridoxal 5'-phosphate dianion
Role
alias
Source
HERB_v2
Preferred
No
Name
pyridoxal 5'-phosphate(2-)
Role
alias
Source
HERB_v2
Preferred
No
Name
pyridoxal 5'-phosphate(2-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
pyridoxal 5'-phosphate(2-)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl phosphate(4-methanoyl-6-methyl-5-oxidanyl-pyridin-3-yl)methyl phosphate124051-94-13-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate dianion3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate(2-)4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, ion (2-)A825565AC1LD8P2CHEBI:597326CJ-05245CJ-24195Q27225781pyridoxal 5'-phosphate dianionpyridoxal 5'-phosphate(2-)
Cross References
Trusted external identifiers retained for this final record.
Cas
65-23-68059-24-3
Herb
HBIN048045
Npass
NPC8869
Tcmid
23116
Tcmsp
MOL011440
Sym Map
SMIT00808
Pub Chem
10481710546019644168
Tcmbank
TCMBANKIN060058
Drug Bank
DB00165
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2
Mol Wt
245.1269999999999
Cas Id
65-23-6
Smiles
CC1=NC=C(C(=C1O)CO)CO
Mol Log P
-0.7465800000000002
Version
v1,v2
In Ch Ikey
NGVDGCNFYWLIFO-UHFFFAOYSA-L
Ob Score
61.5461.54035561.5403554
Suppress
0
Num Hdonors
1
Drug Likeness
0.546
Num Hacceptors
7
Isomeric Smiles
CC1=NC=C(C(=C1O)C=O)COP(=O)([O-])[O-]
Molecule Weight
169.2
Canonical Smiles
CC1=NC=C(C(=C1O)C=O)COP(=O)([O-])[O-]
Herb Alias Names
pyridoxal 5'-phosphate(2-)(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl phosphate124051-94-1pyridoxal 5'-phosphate dianionCHEBI:597326Q272257813-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate dianion3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate(2-)4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, ion (2-)
Molecular Weight
169.18 g/mol
Molecular Formula
C8H11NO3
Molecular Formula
C8H8NO6P-2
Num Rotatable Bonds
4