Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2208
- Core Entity Id
- 5643
- Source Entity Count
- 1
- Preferred Name
- 2-methylcetanol
- Name En
- Pubchem Id
- 17218
- Smiles Canonical
- CCCCCCCCCCCCCCC(C)CO
- Molecular Formula
- C17H36O
- Molecular Weight
- 256.4740
- Inchikey
- FCSBKDJGLIURSH-QGZVFWFLSA-N
- Inchi
- InChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h17-18H,3-16H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCC(C)CO
- Cas Id
- 2490-48-4/68526
- Ob Score
- 7.7190
- Mol Logp
- 5.7060
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylcetanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methylcetanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-1-hexadecanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-1-hexadecanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-1-hexadecanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methylcetanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylcetanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methylcetanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methylcetanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Hexadecanol, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexadecanol,2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1-hexadecanol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1-hexadecanol #
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylhexadecan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylhexadecan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2490-48-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2490-48-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
68526-87-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
68526-87-4
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID701376043
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID701376043
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70947791
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70947791
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL704286
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL704286
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-methyl-1-hexadecanol1-Hexadecanol, 2-methyl-1-Hexadecanol,2-methyl-2-Methyl-1-hexadecanol #2-Methylhexadecan-1-ol2490-48-468526-87-4DTXCID701376043DTXSID70947791SCHEMBL704286
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005947HBIN006039
Npass
NPC28143
Tcmid
36168
Tcmsp
MOL009700
Sym Map
SMIT10790
Pub Chem
1721898062187
Tcmbank
TCMBANKIN061053
Etcm Ingredient
2-methyl-1-hexadecanol2-methylcetanol
Itcmdb Generated
ITX-INGREDIENT-106E4FCC7204ITX-INGREDIENT-4738F118F6BB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h17-18H,3-16H2,1-2H3InChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h17-18H,3-16H2,1-2H3/t17-/m1/s1
Mol Wt
256.4739999999999
Smiles
CCCCCCCCCCCCCCC(C)CO
Mol Log P
5.706000000000007
Version
v1,v2
In Ch Ikey
FCSBKDJGLIURSH-QGZVFWFLSA-NFCSBKDJGLIURSH-UHFFFAOYSA-N
Ob Score
7.7197.7191417.719141463
Suppress
0
Num Hdonors
1
Drug Likeness
0.395
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCC(C)COCCCCCCCCCCCCCC[C@@H](C)CO
Molecule Weight
256.53
Canonical Smiles
CCCCCCCCCCCCCCC(C)CO
Herb Alias Names
2-Methylhexadecan-1-ol2490-48-41-Hexadecanol, 2-methyl-DTXSID7094779168526-87-41-Hexadecanol,2-methyl-2-Methyl-1-hexadecanol #SCHEMBL704286DTXCID701376043
Molecular Weight
256.280
Molecular Weight
256.5 g/mol
Molecular Formula
C17H36O
Molecular Formula
C17H36O
Molecular Formula
C17H36O
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.0140.027
Quantitative Estimate Of Drug Likeness（Qed）
0.395