Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13746
- Core Entity Id
- 18449
- Source Entity Count
- 1
- Preferred Name
- Carboceric acid
- Name En
- Pubchem Id
- 23524
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
- Molecular Formula
- C27H54O2
- Molecular Weight
- 410.7270
- Inchikey
- VXZBFBRLRNDJCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
- Cas Id
- 68439-87-2
- Ob Score
- 13.9608
- Mol Logp
- 9.8434
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.1520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Carboceric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Carboceric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Carboceric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carboceric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Carboceric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Carboceric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(C24-C44) alpha olefins, propionic acid reaction product
Role
alias
Source
TCMBank
Preferred
No
Name
51570_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
68439-87-2
Role
alias
Source
HERB_v2
Preferred
No
Name
68439-87-2
Role
alias
Source
TCMBank
Preferred
No
Name
68439-87-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7138-40-1
Role
alias
Source
TCMBank
Preferred
No
Name
7138-40-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7138-40-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9J1CDT7DOJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
9J1CDT7DOJ
Role
alias
Source
HERB_v2
Preferred
No
Name
C27:0
Role
alias
Source
HERB_v2
Preferred
No
Name
C27:0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carboxylic acids, C27-47
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 230-436-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 230-436-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 230-436-9
Role
alias
Source
TCMBank
Preferred
No
Name
H6514_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
HEPTACOSANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
HEPTACOSANOIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
HeptacosanoicAcid
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01010027
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00014029
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00014029
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5412086
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9J1CDT7DOJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9J1CDT7DOJ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(C24-C44) alpha olefins, propionic acid reaction product51570_FLUKA68439-87-27138-40-19J1CDT7DOJC27:0Carboxylic acids, C27-47EINECS 230-436-9H6514_SIGMAHEPTACOSANOIC ACIDHeptacosanoicAcidLMFA01010027MFCD00014029ST5412086UNII-9J1CDT7DOJ
Cross References
Trusted external identifiers retained for this final record.
Cas
68439-87-2
Herb
HBIN019712
Npass
NPC236566
Tcmsp
MOL000658
Sym Map
SMIT03207
Pub Chem
23524
Tcmbank
TCMBANKIN007599
Etcm Ingredient
Carboceric acid
Itcmdb Generated
ITX-INGREDIENT-FE415D80FEE8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)
Mol Wt
410.7270000000003
Cas Id
68439-87-2
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Mol Log P
9.843399999999999
Version
v1,v2
In Ch Ikey
VXZBFBRLRNDJCS-UHFFFAOYSA-N
Ob Score
13.9607913.9607901813.961
Suppress
0
Num Hdonors
1
Drug Likeness
0.152
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Molecule Weight
410.81
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Herb Alias Names
HEPTACOSANOIC ACID7138-40-1C27:0MFCD000140299J1CDT7DOJ68439-87-2HeptacosanoicAcidUNII-9J1CDT7DOJEINECS 230-436-9
Molecular Weight
410.410
Molecular Weight
410.7 g/mol
Molecular Formula
C27H54O2
Molecular Formula
C27H54O2
Molecular Formula
C27H54O2
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.152