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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37238
- Core Entity Id
- 44597
- Source Entity Count
- 1
- Preferred Name
- Zinc carbonate
- Name En
- Pubchem Id
- 19005
- Smiles Canonical
- [Zn+2].C([O-])(=O)[O-]
- Molecular Formula
- CO3Zn
- Molecular Weight
- 125.3980
- Inchikey
- FMRLDPWIRHBCCC-UHFFFAOYSA-L
- Inchi
- InChI=1S/CH2O3.Zn/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
- Isomeric Smiles
- C(=O)([O-])[O-].[Zn+2]
- Cas Id
- Ob Score
- Mol Logp
- -2.4495
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3380
- Polar Surface Area
- 87.4600
- Molecular Volume
- 47.3300
- Alogp
- -1.9650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zinc Carbonate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zinc Carbonate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc carbonate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zinc carbonate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc carbonate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
炉甘石
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Smithsonite
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smithsonite
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3486-35-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3486-35-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C.I. 77950
Role
alias
Source
itcmdb_public
Preferred
No
Name
CI 77950
Role
alias
Source
HERB_v2
Preferred
No
Name
Carbonic acid, zinc salt (1:1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carbonic acid, zinc salt (1:1)
Role
alias
Source
HERB_v2
Preferred
No
Name
K8290PTQ4F
Role
alias
Source
itcmdb_public
Preferred
No
Name
K8290PTQ4F
Role
alias
Source
HERB_v2
Preferred
No
Name
Zinc Oxide Transparent
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zinc Oxide Transparent
Role
alias
Source
HERB_v2
Preferred
No
Name
Zinc carbonate (1:1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zinc carbonate (1:1)
Role
alias
Source
HERB_v2
Preferred
No
Name
Zinc monocarbonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Zinc monocarbonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
carbonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
carbonate
Role
alias
Source
HERB_v2
Preferred
No
Name
zinc
Role
alias
Source
HERB_v2
Preferred
No
Name
zinc
Role
alias
Source
itcmdb_public
Preferred
No
Name
21.拔毒化腐生肌药(6-6)
Role
level1_name
Source
TCMBank
Preferred
No
Name
external medicinal (draw out toxin
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
炉甘石Smithsonite3486-35-9C.I. 77950CI 77950Carbonic acid, zinc salt (1:1)K8290PTQ4FZinc Oxide TransparentZinc carbonate (1:1)Zinc monocarbonatecarbonatezinc21.拔毒化腐生肌药(6-6)external medicinal (draw out toxin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048984
Tcmid
24084
Sym Map
SMIT27529
Pub Chem
19005
Tcmbank
TCMBANKIN040111
Drug Bank
DB14494
Itcmdb Generated
ITX-INGREDIENT-97A1C46FB202
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.46089
Jy
2.91461
Bic
0.75
Cic
0.5
Phi
0.87605
Sic
0.75
Log D
-1.833
Sc 0
4
Sc 1
3
Sc 2
3
Type
Other ingredients
Alog P
-1.965
Chi 0
3.57735
Chi 1
1.73205
Chi 2
1.73205
In Ch I
InChI=1S/CH2O3.Zn/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
Mol Wt
125.398
Pmi X
6.60981
Energy
1.07
Sc 3 C
1
Sc 3 P
0
Smiles
[Zn+2].C([O-])(=O)[O-]
Zagreb
12
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
0
Chi V 0
1.72474
Chi V 1
0.61237
Chi V 2
0.25
C Count
1
Kappa 1
4
Kappa 2
1.33333
Kappa 3
0
Mol Log P
-2.4495
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
3.499
Chi 3 Ch
0
Dipole X
-9e-05
Dipole Y
-0.14209
Dipole Z
-0.00018
Iac Mean
0.81127
In Ch Ikey
FMRLDPWIRHBCCC-UHFFFAOYSA-L
Is Chiral
0
Suppress
0
Tcm Name
炉甘石
Chi V 3 C
0.03402
Chi V 3 P
0
Es Sum D O
8.555
Es Sum T N
0
E Adj Equ
8.26466
E Adj Mag
15.5098
Hba Count
0
Hbd Count
0
Iac Total
3.24511
Jurs Rasa
0
Jurs Rncg
0.33333
Jurs Rncs
17.3577
Jurs Rpcg
1
Jurs Rpcs
12.5594
Jurs Rpsa
1
Jurs Sasa
175.207
Jurs Tasa
0
Jurs Tpsa
175.207
Num Atoms
5
Num Bonds
3
Num Rings
0
Shadow Xy
17.3037
Shadow Xz
13.3843
Shadow Yz
11.9448
Shadow Nu
1.60311
Tcm Name2
Smithsonite
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/21.拔毒化腐生肌药(6-6)/炉甘石/Smithsonite/Structure/Zinc carbonate.mol2
Chi V 3 Ch
0
Dipole Mag
0.14208
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
13.944
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
3.59
Kappa 2 Am
0.9761
Kappa 3 Am
0
Num Hdonors
0
Num Chains
3
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
-1.834
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-150.089
Jurs Dpsa 3
103.175
Jurs Fnsa 1
0.92831
Jurs Fnsa 2
-1.69625
Jurs Fnsa 3
-0.56542
Jurs Fpsa 1
0.07168
Jurs Fpsa 2
0.02345
Jurs Fpsa 3
0.02345
Jurs Pnsa 1
162.648
Jurs Pnsa 2
-297.195
Jurs Pnsa 3
-99.0651
Jurs Ppsa 1
12.5594
Jurs Ppsa 3
4.10981
Jurs Wnsa 1
28.4971
Jurs Wnsa 2
-52.0707
Jurs Wnsa 3
-17.3569
Jurs Wpsa 1
2.20049
Jurs Wpsa 3
0.72006
Num Pi Bonds
0
Tcm Name En
Smithsonite
Level1 Name
21.拔毒化腐生肌药(6-6)
Admet Psa 2 D
51.902
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
3
Num H Donors
0
Admet Alog P98
-1.965
Admet Ext Ppb
-6.20478
Drug Likeness
0.338
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
0
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
3
Num Fragments
2
Num Hydrogens
0
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.16126
Shadow Xyfrac
0.63857
Shadow Xzfrac
0.72222
Shadow Yzfrac
0.70666
Strain Energy
1.39
Es Count Ss Ch2
0
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
123.914
Molecular Sasa
207.263
Num Metal Atoms
1
Num Rings9 Plus
0
Shadow Xlength
5.4506
Shadow Ylength
4.97147
Shadow Zlength
3.4
Level1 Name En
external medicinal (draw out toxin
Admet Bbb Level
4
Isomeric Smiles
C(=O)([O-])[O-].[Zn+2]
Molecular Savol
186.582
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.05409
Admet Solubility
1.541
Canonical Smiles
C(=O)([O-])[O-].[Zn+2]
Herb Alias Names
3486-35-9Zinc monocarbonatezinccarbonateCarbonic acid, zinc salt (1:1)Zinc carbonate (1:1)K8290PTQ4FCI 77950Zinc Oxide TransparentC.I. 77950
Minimized Energy
-0.32
Molecular Volume
47.33
Molecular Weight
125.418
Num Macro Chains
0
Molecular Formula
CO3Zn
Molecular Formula
CO3Zn
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
3
Num Negative Atoms
2
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
0.692
Admet Ext Hepatotoxic
-2.49594
Admet Unknown Alog P98
0
Molecular Surface Area
98.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
87.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.552
Admet Ext Ppb Applicability#Md
12.348
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.723
Admet Ext Ppb Applicability#Mdpvalue
0.040562
Molecular Fractional Polar Surface Area
0.889
Admet Ext Hepatotoxic Applicability#Md
8.959
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.477754