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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24286
- Core Entity Id
- 30180
- Source Entity Count
- 1
- Preferred Name
- Lauryl acetate
- Name En
- Pubchem Id
- 8205
- Smiles Canonical
- CCCCCCCCCCCCOC(=O)C
- Molecular Formula
- C14H28O2
- Molecular Weight
- 228.3760
- Inchikey
- VZWGRQBCURJOMT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCOC(=O)C
- Cas Id
- 70808-58-1
- Ob Score
- 16.0980
- Mol Logp
- 4.4704
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3850
- Polar Surface Area
- 26.3000
- Molecular Volume
- 225.0000
- Alogp
- 4.9990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lauryl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lauryl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lauryl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Dodecanol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Dodecanol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-66-3
Role
alias
Source
HERB_v2
Preferred
No
Name
112-66-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetate C-12
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetate C-12
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, dodecyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, dodecyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
DODECYL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DODECYL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecanol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecanol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecanyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecanyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Dodecyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Dodecyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Dodecyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Dodecyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Dodecyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黑蚂蚁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI MA YI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silky Ant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lauryl acetate;n-dodecyl acetate;dodecyl acetate;aceticacid dodecyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-Dodecanol acetate112-66-3Acetate C-12Acetic acid, dodecyl esterDODECYL ACETATEDodecanol acetateDodecanyl acetateN-Dodecyl acetaten-Dodecyl ethanoate黑蚂蚁HEI MA YISilky AntLauryl acetate;n-dodecyl acetate;dodecyl acetate;aceticacid dodecyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
112-66-370808-58-1
Herb
HBIN032764HBIN014407HBIN024387HBIN036507
Npass
NPC301398
Tcmid
336616544
Tcmsp
MOL004281
Sym Map
SMIT06227
Tcm Id
47457232
Pub Chem
8205
Tcmbank
TCMBANKIN052946TCMBANKIN061178
Itcmdb Generated
ITX-INGREDIENT-196FE7F9F343
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.92379
Jx
2.8413
Jy
2.92538
Bic
0.48094
Cic
2.0762
Phi
12.4047
Sic
0.48094
Log D
4.999
Sc 0
16
Sc 1
15
Sc 2
15
Type
Other ingredients
Alog P
4.999
Chi 0
12.0626
Chi 1
7.77005
Chi 2
5.71805
In Ch I
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3
Mol Wt
228.3759999999999
Pmi X
11.3709
Cas Id
70808-58-1112-66-3
Energy
0.61
Sc 3 C
1
Sc 3 P
13
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H]
Zagreb
60
Chi 3 C
0.40824
Chi 3 P
3.38502
Chi V 0
11.0947
Chi V 1
6.90402
Chi V 2
4.52202
Kappa 1
16
Kappa 2
13.0667
Kappa 3
15.0769
Mol Log P
4.470400000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.094
Chi 3 Ch
0
Dipole X
12.8831
Dipole Y
0.22994
Dipole Z
-0.00046
Iac Mean
1.14332
In Ch Ikey
VZWGRQBCURJOMT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.09816.09829939
Suppress
0
Tcm Name
黑蚂蚁
Admet Bbb
0.976
Chi V 3 C
0.08333
Chi V 3 P
2.80321
Es Sum D O
10.481
Es Sum T N
0
E Adj Equ
127.465
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
50.3061
Jurs Rasa
0.86185
Jurs Rncg
0.27306
Jurs Rncs
4.91523
Jurs Rpcg
0.76668
Jurs Rpcs
7.2218
Jurs Rpsa
0.13814
Jurs Sasa
496.307
Jurs Tasa
427.743
Jurs Tpsa
68.5642
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
76.1141
Shadow Xz
60.4178
Shadow Yz
12.9028
Shadow Nu
6.13972
Tcm Name2
HEI MA YI
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/2606.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
12.8851
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
4.874
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.63
Kappa 2 Am
12.6984
Kappa 3 Am
14.7092
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.157
Es Sum S Ch3
3.721
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-298.739
Jurs Dpsa 3
40.0535
Jurs Fnsa 1
0.80096
Jurs Fnsa 2
-0.92756
Jurs Fnsa 3
-0.07036
Jurs Fpsa 1
0.19903
Jurs Fpsa 2
0.06688
Jurs Fpsa 3
0.01035
Jurs Pnsa 1
397.523
Jurs Pnsa 2
-460.35
Jurs Pnsa 3
-34.9167
Jurs Ppsa 1
98.7842
Jurs Ppsa 3
5.13681
Jurs Wnsa 1
197.293
Jurs Wnsa 2
-228.475
Jurs Wnsa 3
-17.3294
Jurs Wpsa 1
49.0273
Jurs Wpsa 3
2.54944
Num Pi Bonds
0
Tcm Name En
Silky Ant
Admet Psa 2 D
26.23
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
13.744
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
4.999
Admet Ext Ppb
-1.44349
Drug Likeness
0.385
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
5.69675
Shadow Xyfrac
0.70622
Shadow Xzfrac
0.85079
Shadow Yzfrac
0.73504
Strain Energy
1.98
Es Count Ss Ch2
11
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
228.209
Molecular Sasa
502.666
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.8807
Shadow Ylength
5.16149
Shadow Zlength
3.40091
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCOC(=O)C
Molecular Savol
426.581
Molecule Weight
228.42
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.724337
Admet Solubility
-4.151
Canonical Smiles
CCCCCCCCCCCCOC(=O)C
Herb Alias Names
DODECYL ACETATE112-66-3Acetic acid, dodecyl ester1-Dodecanol acetateDodecanol acetateN-Dodecyl acetaten-Dodecyl ethanoateDodecanyl acetateAcetate C-12
Minimized Energy
-1.37
Molecular Volume
225
Molecular Weight
228.371
Num Macro Chains
0
Molecular Formula
C14H28O2
Molecular Formula
C14H28O2
Num Rotatable Bonds
11
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
12
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.485
Admet Ext Hepatotoxic
-19.7561
Admet Unknown Alog P98
0
Molecular Surface Area
291.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.098
Admet Ext Ppb Applicability#Md
9.59947
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9631
Admet Ext Ppb Applicability#Mdpvalue
0.968909
Molecular Fractional Polar Surface Area
0.09
Admet Ext Hepatotoxic Applicability#Md
6.22872
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000332
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999922