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Showing metabocard for 1,2-Diacylglycerol-Bile-PC-pool (HMDB0062267)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:40:44 UTC
Update Date2023-02-21 17:30:46 UTC
HMDB IDHMDB0062267
Secondary Accession Numbers
  • HMDB62267
Metabolite Identification
Common Name1,2-Diacylglycerol-Bile-PC-pool
Description1,2-Diacylglycerol-Bile-PC-pool, also known as amino-N-phenylamide or N-phenylurea, belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. 1,2-Diacylglycerol-Bile-PC-pool is a very strong basic compound (based on its pKa).
Structure
Data?1677000646
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062267 (1,2-Diacylglycerol-Bile-PC-pool)


  Mrv1652304272018442D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0062267 (1,2-Diacylglycerol-Bile-PC-pool)

HMDB0062267
     RDKit          3D
1,2-Diacylglycerol-Bile-PC-pool
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.3035   -0.7473    0.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.2142   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.0241   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -0.9081   -0.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -0.3409   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    0.9791    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    1.4949    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.6940   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.6225   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -1.1270   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -1.6732    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    1.5483   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -1.9235   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    1.6469    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    2.5372    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    1.0932   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -1.2714   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -2.1896   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0062267 (1,2-Diacylglycerol-Bile-PC-pool)


  Mrv1652304272018442D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062267

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

> <INCHI_KEY>
LUBJCRLGQSPQNN-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O

> <MOLECULAR_WEIGHT>
136.1512

> <EXACT_MASS>
136.063662888

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.808534068583686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-phenylcarbamimidic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.052088381957458726

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7219150406473824

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000249162

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
50.5343

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenylcarbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062267 (1,2-Diacylglycerol-Bile-PC-pool)

HMDB0062267
     RDKit          3D
1,2-Diacylglycerol-Bile-PC-pool
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.3035   -0.7473    0.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.2142   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.0241   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -0.9081   -0.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -0.3409   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    0.9791    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    1.4949    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.6940   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.6225   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -1.1270   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -1.6732    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    1.5483   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -1.9235   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    1.6469    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    2.5372    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    1.0932   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -1.2714   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -2.1896   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0062267 (1,2-Diacylglycerol-Bile-PC-pool)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -5.390   1.334   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -3.080   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    9                                                  
CONECT    7    8    9   10                                                  
CONECT    8    7                                                            
CONECT    9    6    7                                                       
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0062267 (1,2-Diacylglycerol-Bile-PC-pool)

COMPND    HMDB0062268
HETATM    1  N1  UNL     1       3.238  -0.208   0.660  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.396   0.498  -0.011  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.500   1.877   0.079  1.00  0.00           O  
HETATM    4  N2  UNL     1       1.405  -0.131  -0.811  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.036  -0.178  -0.419  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.382   0.389   0.759  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.717   0.342   1.137  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.662  -0.287   0.323  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.242  -0.855  -0.858  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.916  -0.793  -1.207  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.189  -1.242   0.616  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.398   2.373   0.958  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.733  -0.559  -1.704  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.343   0.877   1.394  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.070   0.776   2.050  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.697  -0.303   0.653  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.972  -1.339  -1.485  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.580  -1.238  -2.134  1.00  0.00           H  
CONECT    1    2    2   11
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0062267 (1,2-Diacylglycerol-Bile-PC-pool)

OC(=N)NC1=CC=CC=C1
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INCHI for HMDB0062267 (1,2-Diacylglycerol-Bile-PC-pool)

InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-PhenylureaHMDB
Phenyl-ureaHMDB
Amino-N-phenylamideHMDB
N-PhenylureaHMDB
N-PhenylcarbamimidateGenerator
Chemical FormulaC7H8N2O
Average Molecular Weight136.1512
Monoisotopic Molecular Weight136.063662888
IUPAC NameN-phenylcarbamimidic acid
Traditional NameN-phenylcarbamimidic acid
CAS Registry NumberNot Available
SMILES
OC(=N)NC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
InChI KeyLUBJCRLGQSPQNN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassN-phenylureas
Direct ParentN-phenylureas
Alternative Parents
Substituents
  • N-phenylurea
  • Urea
  • Carbonic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.36 g/lALOGPS
LogP1.02ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.02ALOGPS
logP0.052ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area56.11 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.53 m³·mol⁻¹ChemAxon
Polarizability13.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.86931661259
DarkChem[M-H]-124.52231661259
DeepCCS[M+H]+130.75130932474
DeepCCS[M-H]-127.38930932474
DeepCCS[M-2H]-164.52930932474
DeepCCS[M+Na]+139.97230932474
AllCCS[M+H]+128.932859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.332859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-126.832859911
AllCCS[M+HCOO]-128.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.1.29 minutes32390414
Predicted by Siyang on May 30, 202210.9377 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.79 minutes32390414

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Diacylglycerol-Bile-PC-poolOC(=N)NC1=CC=CC=C12693.2Standard polar33892256
1,2-Diacylglycerol-Bile-PC-poolOC(=N)NC1=CC=CC=C11493.2Standard non polar33892256
1,2-Diacylglycerol-Bile-PC-poolOC(=N)NC1=CC=CC=C11618.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Diacylglycerol-Bile-PC-pool,1TMS,isomer #1C[Si](C)(C)OC(=N)NC1=CC=CC=C11637.0Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TMS,isomer #1C[Si](C)(C)OC(=N)NC1=CC=CC=C11637.0Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TMS,isomer #2C[Si](C)(C)N=C(O)NC1=CC=CC=C11699.4Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TMS,isomer #2C[Si](C)(C)N=C(O)NC1=CC=CC=C11699.4Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TMS,isomer #3C[Si](C)(C)N(C(=N)O)C1=CC=CC=C11618.2Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TMS,isomer #3C[Si](C)(C)N(C(=N)O)C1=CC=CC=C11618.2Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TMS,isomer #1C[Si](C)(C)N=C(NC1=CC=CC=C1)O[Si](C)(C)C1675.0Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TMS,isomer #1C[Si](C)(C)N=C(NC1=CC=CC=C1)O[Si](C)(C)C1551.0Standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TMS,isomer #1C[Si](C)(C)N=C(NC1=CC=CC=C1)O[Si](C)(C)C2267.9Standard polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TMS,isomer #2C[Si](C)(C)OC(=N)N(C1=CC=CC=C1)[Si](C)(C)C1562.5Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TMS,isomer #2C[Si](C)(C)OC(=N)N(C1=CC=CC=C1)[Si](C)(C)C1601.1Standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TMS,isomer #2C[Si](C)(C)OC(=N)N(C1=CC=CC=C1)[Si](C)(C)C2069.2Standard polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TMS,isomer #3C[Si](C)(C)N=C(O)N(C1=CC=CC=C1)[Si](C)(C)C1634.4Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TMS,isomer #3C[Si](C)(C)N=C(O)N(C1=CC=CC=C1)[Si](C)(C)C1555.5Standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TMS,isomer #3C[Si](C)(C)N=C(O)N(C1=CC=CC=C1)[Si](C)(C)C2029.2Standard polar33892256
1,2-Diacylglycerol-Bile-PC-pool,3TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C1597.6Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,3TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C1652.2Standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,3TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C1843.5Standard polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)NC1=CC=CC=C11881.1Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)NC1=CC=CC=C11881.1Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(O)NC1=CC=CC=C11905.5Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(O)NC1=CC=CC=C11905.5Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)O)C1=CC=CC=C11847.3Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)O)C1=CC=CC=C11847.3Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2095.9Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1848.6Standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2363.0Standard polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2020.9Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2022.5Standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2263.9Standard polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2076.3Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1941.9Standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2246.0Standard polar33892256
1,2-Diacylglycerol-Bile-PC-pool,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2235.9Semi standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2190.3Standard non polar33892256
1,2-Diacylglycerol-Bile-PC-pool,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2205.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-f1c988bafbddb69149c72017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9400000000-982a82da25ca302b2a682017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 90V, Positive-QTOFsplash10-0007-9100000000-542566f7ac1f5c9c2ac12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 60V, Positive-QTOFsplash10-00di-3900000000-c9f71ad8e982562c9dfd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 45V, Positive-QTOFsplash10-0006-9200000000-026e15ccfb10dea6ae832021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 15V, Positive-QTOFsplash10-000f-9600000000-24083a984b6f1d010c4b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 30V, Positive-QTOFsplash10-00di-1900000000-96603956089af0365c242021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 90V, Positive-QTOFsplash10-0007-9100000000-61600bd3c1d07938a3a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 75V, Positive-QTOFsplash10-00dl-8900000000-6bedf1a6ba14e4fa19e22021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 10V, Positive-QTOFsplash10-000i-4900000000-fd2e40f33485487c25002016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 20V, Positive-QTOFsplash10-0006-9500000000-cab11157bdcc24a6a2432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 40V, Positive-QTOFsplash10-00kf-9100000000-32499e50ad00b3bcaa822016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 10V, Negative-QTOFsplash10-0006-9200000000-8c7c54d6d14745dd79362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 20V, Negative-QTOFsplash10-0006-9000000000-ff55b774cb9f616b62302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 40V, Negative-QTOFsplash10-0006-9000000000-cf726886b09dd3149f7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 10V, Positive-QTOFsplash10-000l-7900000000-1441ff8636ec12e26b292021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 20V, Positive-QTOFsplash10-0006-9000000000-67a376ca4aa9d10bb0912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 40V, Positive-QTOFsplash10-014i-9000000000-bbe1393593dbb69803e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 10V, Negative-QTOFsplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 20V, Negative-QTOFsplash10-0006-9000000000-eae38037c74e4c5b09642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Diacylglycerol-Bile-PC-pool 40V, Negative-QTOFsplash10-0006-9000000000-496559848cb90608abb82021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6145
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available