Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21456
- Core Entity Id
- 27035
- Source Entity Count
- 1
- Preferred Name
- Hexatriacontane
- Name En
- Pubchem Id
- 12412
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Molecular Formula
- C36H74
- Molecular Weight
- 506.9880
- Inchikey
- YDLYQMBWCWFRAI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- 2040-92-8
- Ob Score
- 7.9469
- Mol Logp
- 14.2896
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 33
- Drug Likeness
- 0.0780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexatriacontane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
HEXATRIACONTANE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
HEXATRIACONTANE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hexatriacontane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexatriacontane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexatriacontane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2040-92-8
Role
alias
Source
TCMBank
Preferred
No
Name
442680_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
52919_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
52920_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
630-06-8
Role
alias
Source
HERB_v2
Preferred
No
Name
630-06-8
Role
alias
Source
TCMBank
Preferred
No
Name
630-06-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-52389
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-52389
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-52389
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-[CH2]34-CH3
Role
alias
Source
HERB_v2
Preferred
No
Name
CH3-[CH2]34-CH3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:72688
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:72688
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7060885
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID7060885
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-127-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-127-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-127-8
Role
alias
Source
HERB_v2
Preferred
No
Name
H12552_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Hexatriacontane
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 407536
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 407536
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC407536
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexatriacontane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexatriacontane
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexatriacontane
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2040-92-8442680_SUPELCO52919_FLUKA52920_FLUKA630-06-8AI3-52389CH3-[CH2]34-CH3CHEBI:72688DTXSID7060885EINECS 211-127-8H12552_ALDRICHNSC 407536NSC407536n-Hexatriacontane
Cross References
Trusted external identifiers retained for this final record.
Cas
2040-92-8
Herb
HBIN029337
Npass
NPC274986
Tcmid
32593
Tcmsp
MOL000870
Sym Map
SMIT03379
Pub Chem
12412
Tcmbank
TCMBANKIN008661
Etcm Ingredient
HEXATRIACONTANE
Itcmdb Generated
ITX-INGREDIENT-DB05D372C565
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
Mol Wt
506.9880000000006
Cas Id
2040-92-8
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Mol Log P
14.28959999999997
Version
v1,v2
In Ch Ikey
YDLYQMBWCWFRAI-UHFFFAOYSA-N
Ob Score
7.9469417.9469412067.947
Suppress
0
Num Hdonors
0
Drug Likeness
0.078
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Molecule Weight
507.1
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
630-06-8n-HexatriacontaneCH3-[CH2]34-CH3EINECS 211-127-8NSC 407536NSC-407536AI3-52389DTXSID7060885CHEBI:72688
Molecular Weight
506.580
Molecular Weight
506.97
Molecular Formula
C36H74
Molecular Formula
C36H74
Molecular Formula
C36H74
Num Rotatable Bonds
33
Fda Maximum Daily Dose (Fdamdd)
0.065
Quantitative Estimate Of Drug Likeness（Qed）
0.078