Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31950
- Core Entity Id
- 38704
- Source Entity Count
- 1
- Preferred Name
- Rmn
- Name En
- Pubchem Id
- 11914
- Smiles Canonical
- C1=CC=C(C=C1)C(C(=O)O)O
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.1490
- Inchikey
- IWYDHOAUDWTVEP-SSDOTTSWSA-N
- Inchi
- InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)[C@H](C(=O)O)O
- Cas Id
- 14447-35-9
- Ob Score
- 43.6667
- Mol Logp
- 0.8046
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rmn
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rmn
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rmn
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Mandelic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Mandelic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-hydroxy-2-phenylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-hydroxy-2-phenylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-Mandelic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Mandelic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-Hydroxy-2-phenylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-Hydroxy-2-phenylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
611-71-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
611-71-2
Role
alias
Source
HERB_v2
Preferred
No
Name
D-(-)-MANDELIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Mandelic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Mandelic acid, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mandelic acid, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Mandelic acid(2R)-2-hydroxy-2-phenylacetic acid(R)-(-)-Mandelic acid(R)-2-Hydroxy-2-phenylacetic acid611-71-2D-(-)-MANDELIC ACIDD-Mandelic acidMandelic acid, (R)-
Cross References
Trusted external identifiers retained for this final record.
Cas
14447-35-9
Herb
HBIN042343
Npass
NPC210529
Tcmid
38955
Tcmsp
MOL001332
Sym Map
SMIT03771
Pub Chem
11914
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
Mol Wt
152.149
Cas Id
14447-35-9
Mol Log P
0.8046
Version
v1,v2
In Ch Ikey
IWYDHOAUDWTVEP-SSDOTTSWSA-N
Ob Score
43.6666625543.667
Suppress
0
Num Hdonors
2
Drug Likeness
0.659
Num Hacceptors
2
Isomeric Smiles
C1=CC=C(C=C1)[C@H](C(=O)O)O
Molecule Weight
152.16
Canonical Smiles
C1=CC=C(C=C1)C(C(=O)O)O
Herb Alias Names
611-71-2(R)-(-)-Mandelic acid(r)-mandelic acid(R)-2-Hydroxy-2-phenylacetic acidD-Mandelic acidD-(-)-MANDELIC ACID(-)-Mandelic acidD(-)-Mandelic acid(2R)-2-hydroxy-2-phenylacetic acidMandelic acid, (R)-
Molecular Formula
C8H8O3
Num Rotatable Bonds
2