Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 11Ingredient: 1Target: 21Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9666
- Core Entity Id
- 13911
- Source Entity Count
- 1
- Preferred Name
- Adenosine triphosphate
- Name En
- Pubchem Id
- 5461108
- Smiles Canonical
- C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N
- Molecular Formula
- C10H16N5O13P3
- Molecular Weight
- 507.1820
- Inchikey
- ZKHQWZAMYRWXGA-KQYNXXCUSA-N
- Inchi
- InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
- Isomeric Smiles
- C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
- Cas Id
- Ob Score
- 8.2298
- Mol Logp
- -1.6290
- Num H Donors
- 7
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenosine Triphosphate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adenosine triphosphate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adenosine triphosphate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenosine triphosphate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adenosine triphosphate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
56-65-5
Role
alias
Source
HERB_v2
Preferred
No
Name
56-65-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
ATP
Role
alias
Source
HERB_v2
Preferred
No
Name
ATP
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenosine 5'-triphosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
Atriphos
Role
alias
Source
HERB_v2
Preferred
No
Name
Atriphos
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myotriphos
Role
alias
Source
HERB_v2
Preferred
No
Name
Myotriphos
Role
alias
Source
itcmdb_public
Preferred
No
Name
Striadyne
Role
alias
Source
HERB_v2
Preferred
No
Name
Striadyne
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triadenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Triadenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triphosphaden
Role
alias
Source
HERB_v2
Preferred
No
Name
Triphosphaden
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC33974212
Role
alias
Source
TCMBank
Preferred
No
Name
adenosine triphosphate
Role
alias
Source
TCMBank
Preferred
No
Name
adenosine-5'-triphosphate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
56-65-5ATPAdenosine 5'-triphosphateAtriphosMyotriphosStriadyneTriadenylTriphosphadenZINC33974212adenosine-5'-triphosphate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014695
Npass
NPC319558
Tcmid
626
Tcmsp
MOL005307
Sym Map
SMIT01167
Pub Chem
54611085957
Tcmbank
TCMBANKIN001824
Etcm Ingredient
Adenosine triphosphate
Itcmdb Generated
ITX-INGREDIENT-DB7387CBB2F8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Mol Wt
507.1820000000001
Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N
Mol Log P
-1.629
Version
v1,v2
In Ch Ikey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Ob Score
8.2297946728.2297958.23
Suppress
0
Num Hdonors
7
Drug Likeness
0.197
Num Hacceptors
14
Isomeric Smiles
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
Molecule Weight
491.22
Canonical Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
Herb Alias Names
56-65-5Adenosine 5'-triphosphateATPadenosine-5'-triphosphateMyotriphosStriadyneTriadenylTriphosphadenAtriphos
Molecular Weight
507.000
Molecular Weight
503.15 g/mol
Molecule Formula
C10H16N5O13P3
Molecular Formula
C10H16N5O13P3
Molecular Formula
C10H12N5O13P3-4
Molecular Formula
C10H16N5O13P3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.260