Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 64155
- Core Entity Id
- 111173
- Source Entity Count
- 1
- Preferred Name
- Laetrile
- Name En
- Pubchem Id
- 5484354
- Smiles Canonical
- C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)C(=O)O)O)O)O
- Molecular Formula
- C20H27NO11
- Molecular Weight
- 309.2700
- Inchikey
- XLSLFPQAPYONPW-WHUHBCJBSA-N
- Inchi
- InChI=1S/C14H15NO7/c15-6-8(7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,8-12,14,16-18H,(H,19,20)/t8-,9-,10-,11+,12-,14+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.3000
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 140.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laetrile
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Laetrile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT24999
Pub Chem
5484354
Itcmdb Generated
ITX-INGREDIENT-0493E8A32D52
Attributes
Merged source attributes and domain-specific metadata.
Type
QC ingredients
Version
v2
Suppress
0
Molecule Formula
C20H27NO11