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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24094
- Core Entity Id
- 29965
- Source Entity Count
- 1
- Preferred Name
- Lacticacid
- Name En
- Pubchem Id
- 24847994
- Smiles Canonical
- CC(C(=O)O)O
- Molecular Formula
- C10H24CaCl6KMgNa2O14
- Molecular Weight
- 730.4670
- Inchikey
- VMBUTBBKKXOLOE-UHFFFAOYSA-H
- Inchi
- InChI=1S/C6H12O6.C3H6O3.CH2O3.Ca.6ClH.K.Mg.2Na.2H2O/c7-1-2-3(8)4(9)5(10)6(11)12-2;1-2(4)3(5)6;2-1(3)4;;;;;;;;;;;;;/h2-11H,1H2;2,4H,1H3,(H,5,6);(H2,2,3,4);;6*1H;;;;;2*1H2/q;;;+2;;;;;;;+1;+2;;+1;;/p-6
- Isomeric Smiles
- CC(C(=O)O)O.C(C1C(C(C(C(O1)O)O)O)O)O.C(=O)(O)O.O.O.[Na].[Na+].[Mg+2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[Ca+2]
- Cas Id
- Ob Score
- Mol Logp
- -30.3070
- Num H Donors
- 9
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.1200
- Polar Surface Area
- 57.5300
- Molecular Volume
- 75.1100
- Alogp
- -0.3930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lactic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lactic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lacticacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lacticacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lacticacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
lacticacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
宽叶香蒲; 毛地黄; 毛地黄(紫花洋地黄); 芦荟(库拉索芦荟)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUAN YE XIANG PU; MAO DI HUANG; LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broadleaf Cattail Pollen; Common FoxgIove; Kulaso Aloe Dried Juice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
lactic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Dla
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
DLA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Lactic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-hydroxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-Hydroxypropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-Hydroxypropionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2-Hydroxypropionsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Lactic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Milchsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-alpha-Hydroxypropionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Lactic acid
Role
alias
Source
TCMBank
Preferred
No
Name
10326-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
531170_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
93578_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
94829_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
95468_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
C00256
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:42111
Role
alias
Source
TCMBank
Preferred
No
Name
D-2-Hydroxypropanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
D-2-Hydroxypropionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
D-Lactic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Milchsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
D-lactate
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 233-713-2
Role
alias
Source
TCMBank
Preferred
No
Name
L-Lactide polymer
Role
alias
Source
TCMBank
Preferred
No
Name
L0625_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Lactel BP-0600
Role
alias
Source
TCMBank
Preferred
No
Name
Lactic acid, D-
Role
alias
Source
TCMBank
Preferred
No
Name
P1566_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Poly-(L-lactide)
Role
alias
Source
TCMBank
Preferred
No
Name
Propanoic acid, 2-hydroxy-,
Role
alias
Source
TCMBank
Preferred
No
Name
Propanoic acid, 2-hydroxy-, (2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanoic acid, 2-hydroxy-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
L-Milchsaeure
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-milchsaeure
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-Lactic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-Hydroxypropanoic acid homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-hydroxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-()-Lactic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Hydroxypropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Hydroxypropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Lactic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
199257_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
26811-96-1
Role
alias
Source
TCMBank
Preferred
No
Name
27715_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
46937_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
69771_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
79-33-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C00186
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:422
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6
Role
alias
Source
TCMBank
Preferred
No
Name
L-(+)-Lactic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Lactic acid
Role
alias
Source
TCMBank
Preferred
No
Name
L1750_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
L6402_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Paralactic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanoic acid, 2-hydroxy-, (S)-, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
Sarcolactic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
nchembio867-comp9
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Lactic Acid宽叶香蒲; 毛地黄; 毛地黄(紫花洋地黄); 芦荟(库拉索芦荟)KUAN YE XIANG PU; MAO DI HUANG; LU HUIBroadleaf Cattail Pollen; Common FoxgIove; Kulaso Aloe Dried JuiceDla(-)-Lactic acid(2R)-2-hydroxypropanoic acid(R)-2-Hydroxypropanoic acid(R)-2-Hydroxypropionic acid(R)-2-Hydroxypropionsaeure(R)-Lactic acid(R)-Milchsaeure(R)-alpha-Hydroxypropionic acid1-Lactic acid10326-41-7531170_ALDRICH93578_FLUKA94829_FLUKA95468_FLUKAC00256CHEBI:42111D-2-Hydroxypropanoic acidD-2-Hydroxypropionic acidD-Lactic acidD-MilchsaeureD-lactateEINECS 233-713-2L-Lactide polymerL0625_SIGMALactel BP-0600Lactic acid, D-P1566_SIGMAPoly-(L-lactide)Propanoic acid, 2-hydroxy-,Propanoic acid, 2-hydroxy-, (2R)-Propanoic acid, 2-hydroxy-, (R)-L-Milchsaeure(+)-Lactic acid(2S)-2-Hydroxypropanoic acid homopolymer(2S)-2-hydroxypropanoic acid(S)-()-Lactic acid(S)-2-Hydroxypropanoic acid(S)-2-Hydroxypropionic acid(S)-Lactic acid199257_ALDRICH26811-96-127715_RIEDEL46937_SUPELCO69771_FLUKA79-33-4C00186CHEBI:422InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6L-(+)-Lactic acidL-Lactic acidL1750_SIGMAL6402_SIGMAParalactic acidPropanoic acid, 2-hydroxy-, (S)-, homopolymerSarcolactic acidnchembio867-comp9
Cross References
Trusted external identifiers retained for this final record.
Cas
50-21-579-33-4
Hit
C0640
Herb
HBIN032527HBIN024298HBIN033441
Npass
NPC307739NPC178595
Tcmid
124313141136812
Tcmsp
MOL002301MOL007532
Sym Map
SMIT16234SMIT24994SMIT04569SMIT08946
Tcm Id
23106
Pub Chem
2484799461261503107689
Tcmbank
TCMBANKIN000858TCMBANKIN054807TCMBANKIN024587TCMBANKIN059066
Etcm Ingredient
Lactic acid
Itcmdb Generated
ITX-INGREDIENT-3468085B6BDDITX-INGREDIENT-DB50A00B1916ITX-INGREDIENT-F80F7265E2AC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25162
Jx
3.02772
Jy
3.33254
Bic
0.87104
Cic
0.33333
Phi
1.76375
Sic
0.87104
Log D
-1.863
Sc 0
6
Sc 1
5
Sc 2
6
Type
Blood ingredients,Metabolic ingredientsOther ingredients
Alog P
-0.393
Chi 0
5.1547
Chi 1
2.64273
Chi 2
2.48803
In Ch I
InChI=1S/C6H12O6.C3H6O3.CH2O3.Ca.6ClH.K.Mg.2Na.2H2O/c7-1-2-3(8)4(9)5(10)6(11)12-2;1-2(4)3(5)6;2-1(3)4;;;;;;;;;;;;;/h2-11H,1H2;2,4H,1H3,(H,5,6);(H2,2,3,4);;6*1H;;;;;2*1H2/q;;;+2;;;;;;;+1;+2;;+1;;/p-6
Mol Wt
730.467
Pmi X
16.0261
Energy
3.52
Sc 3 C
2
Sc 3 P
4
Smiles
CC(C(=O)O)OO([H])[C@]([H])(C(=O)O[H])C([H])([H])[H]
Zagreb
22
Chi 3 C
0.66666
Chi 3 P
1.33333
Chi V 0
3.38002
Chi V 1
1.55195
Chi V 2
1.01421
Kappa 1
6
Kappa 2
2.22222
Kappa 3
3
Mol Log P
-30.307
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
18.839
Chi 3 Ch
0
Dipole X
-0.90841
Dipole Y
-1.37526
Dipole Z
0.46482
Iac Mean
1.5
In Ch Ikey
VMBUTBBKKXOLOE-UHFFFAOYSA-H
Is Chiral
0
Suppress
0
Tcm Name
宽叶香蒲; 毛地黄; 毛地黄(紫花洋地黄); 芦荟(库拉索芦荟)
Admet Bbb
-1.208
Chi V 3 C
0.1818
Chi V 3 P
0.35739
Es Sum D O
9.449
Es Sum T N
0
E Adj Equ
24.9711
E Adj Mag
43.0196
Hba Count
1
Hbd Count
1
Iac Total
18
Jurs Rasa
0.34642
Jurs Rncg
0.3808
Jurs Rncs
17.1368
Jurs Rpcg
0.67762
Jurs Rpcs
5.56458
Jurs Rpsa
0.65357
Jurs Sasa
222.406
Jurs Tasa
77.0469
Jurs Tpsa
145.359
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
26.0373
Shadow Xz
17.9968
Shadow Yz
16.3074
Shadow Nu
1.5351
Tcm Name2
KUAN YE XIANG PU; MAO DI HUANG; LU HUI
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/4791.mol2
Reference
2, 658, 660
Chi V 3 Ch
0
Dipole Mag
1.71247
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
15.77
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.59
Kappa 2 Am
1.89311
Kappa 3 Am
2.59
Num Hdonors
9
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
-1.186
Es Sum S Ch3
1.196
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-173.618
Jurs Dpsa 3
51.0301
Jurs Fnsa 1
0.89031
Jurs Fnsa 2
-0.89529
Jurs Fnsa 3
-0.20892
Jurs Fpsa 1
0.10968
Jurs Fpsa 2
0.04644
Jurs Fpsa 3
0.02052
Jurs Pnsa 1
198.012
Jurs Pnsa 2
-199.118
Jurs Pnsa 3
-46.4649
Jurs Ppsa 1
24.3941
Jurs Ppsa 3
4.56525
Jurs Wnsa 1
44.039
Jurs Wnsa 2
-44.2849
Jurs Wnsa 3
-10.3341
Jurs Wpsa 1
5.4254
Jurs Wpsa 3
1.01533
Num Pi Bonds
0
Tcm Name En
Broadleaf Cattail Pollen; Common FoxgIove; Kulaso Aloe Dried Juice
Admet Psa 2 D
58.931
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
-1.232
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
-0.393
Admet Ext Ppb
-5.96349
Drug Likeness
0.12
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
1
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
9
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.50094
Shadow Xyfrac
0.7
Shadow Xzfrac
0.67388
Shadow Yzfrac
0.67301
Strain Energy
2.2
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
90.0317
Molecular Sasa
233.544
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.40287
Shadow Ylength
5.80928
Shadow Zlength
4.17097
Admet Bbb Level
3
Isomeric Smiles
CC(C(=O)O)O.C(C1C(C(C(C(O1)O)O)O)O)O.C(=O)(O)O.O.O.[Na].[Na+].[Mg+2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[Ca+2]
Molecular Savol
205.046
Molecule Weight
90.09
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.46053
Admet Solubility
0.896
Canonical Smiles
CC(C(=O)O)O.C(C1C(C(C(C(O1)O)O)O)O)O.C(=O)(O)O.O.O.[Na].[Na+].[Mg+2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[Ca+2]
Minimized Energy
1.32
Molecular Weight
90.030
Molecular Volume
75.11
Molecular Weight
90.077990.08 g/mol
Molecule Formula
C3H6O3
Num Macro Chains
0
Molecular Formula
C3H6O3
Molecular Formula
C3H6O3
Molecular Formula
C10H24CaCl6KMgNa2O14
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.117
Admet Ext Hepatotoxic
-4.7936
Admet Unknown Alog P98
0
Molecular Surface Area
104.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.49
Admet Ext Ppb Applicability#Md
9.68719
Fda Maximum Daily Dose (Fdamdd)
0.607
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1288
Admet Ext Ppb Applicability#Mdpvalue
0.959254
Molecular Fractional Polar Surface Area
0.551
Admet Ext Hepatotoxic Applicability#Md
6.20077
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002228
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999934
Quantitative Estimate Of Drug Likeness（Qed）
0.401