Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9461
- Core Entity Id
- 13684
- Source Entity Count
- 1
- Preferred Name
- Acetylcholic acid
- Name En
- Pubchem Id
- 73746267
- Smiles Canonical
- CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C)C)O)O)C
- Molecular Formula
- C26H42O6
- Molecular Weight
- 450.6160
- Inchikey
- WODYDZWWRUOGFU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H42O6/c1-13(5-8-23(31)32)17-6-7-18-24-20(12-22(30)26(17,18)4)25(3)15(10-21(24)29)9-16(28)11-19(25)14(2)27/h13,15-22,24,28-30H,5-12H2,1-4H3,(H,31,32)
- Isomeric Smiles
- CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(CC(C4)O)C(=O)C)C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2638
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetylcholic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetylcholic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acetylcholic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
acetylcholicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
acetylcholicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014466
Npass
NPC115767
Tcmid
26109350
Pub Chem
73746267
Tcmbank
TCMBANKIN017895
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H42O6/c1-13(5-8-23(31)32)17-6-7-18-24-20(12-22(30)26(17,18)4)25(3)15(10-21(24)29)9-16(28)11-19(25)14(2)27/h13,15-22,24,28-30H,5-12H2,1-4H3,(H,31,32)
Mol Wt
450.6160000000002
Smiles
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C)C)O)O)C
Mol Log P
3.263800000000002
In Ch Ikey
WODYDZWWRUOGFU-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.511
Num Hacceptors
5
Isomeric Smiles
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(CC(C4)O)C(=O)C)C)O)O)C
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(CC(C4)O)C(=O)C)C)O)O)C
Molecular Formula
C26H42O6
Molecular Formula
C26H42O6
Num Rotatable Bonds
5