Hmdb loader

Showing metabocard for Hydroxylated lecithin (HMDB0032332)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:14 UTC
Update Date2023-02-21 17:21:55 UTC
HMDB IDHMDB0032332
Secondary Accession Numbers
  • HMDB32332
Metabolite Identification
Common NameHydroxylated lecithin
DescriptionHydroxylated lecithin, also known as b-L-aspartylhydroxamate or b-aspartohydroxamic acid, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review a small amount of articles have been published on Hydroxylated lecithin.
Structure
Data?1677000115
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032332 (Hydroxylated lecithin)

 
  Mrv0541 02241221462D          
 
 10  9  0  0  1  0            999 V2000
   17.0398  -13.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7823  -13.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3088  -13.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0436  -14.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7289  -13.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7823  -12.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6234  -13.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6197  -14.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8658  -13.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8646  -14.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032332 (Hydroxylated lecithin)

HMDB0032332
     RDKit          3D
Hydroxylated lecithin
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.2842    0.8519    0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.3492   -0.6318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3311   -0.4673   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3675    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    1.5733    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -0.2066    0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    0.5182    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.4822   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.0089   -2.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.6798   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    1.3757    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    0.0261    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    1.2037   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -1.3464    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.8635   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -1.2082    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    0.7853    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.7880    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  6
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
M  END
Download

3D SDF for HMDB0032332 (Hydroxylated lecithin)

 
  Mrv0541 02241221462D          
 
 10  9  0  0  1  0            999 V2000
   17.0398  -13.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7823  -13.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3088  -13.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0436  -14.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7289  -13.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7823  -12.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6234  -13.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6197  -14.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8658  -13.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8646  -14.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032332

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC(=O)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
ZBYVTTSIVDYQSO-REOHCLBHSA-N

> <FORMULA>
C4H8N2O4

> <MOLECULAR_WEIGHT>
148.1173

> <EXACT_MASS>
148.048406754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.576838029371462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(hydroxycarbamoyl)propanoic acid

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-4.290553722492108

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.972104612926445

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.772789509646313

> <JCHEM_PKA_STRONGEST_BASIC>
8.053615238851105

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
30.119500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartic acid β-hydroxamate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032332 (Hydroxylated lecithin)

HMDB0032332
     RDKit          3D
Hydroxylated lecithin
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.2842    0.8519    0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.3492   -0.6318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3311   -0.4673   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3675    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    1.5733    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -0.2066    0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    0.5182    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.4822   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.0089   -2.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.6798   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    1.3757    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    0.0261    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    1.2037   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -1.3464    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.8635   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -1.2082    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    0.7853    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.7880    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  6
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
M  END
Download

PDB for HMDB0032332 (Hydroxylated lecithin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      31.808 -25.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.194 -24.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.443 -24.351   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      31.815 -26.808   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      34.961 -25.308   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.194 -22.844   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      29.164 -25.183   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      29.157 -26.789   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      27.749 -24.493   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      27.747 -27.603   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0032332 (Hydroxylated lecithin)

COMPND    HMDB0032332
HETATM    1  N1  UNL     1      -1.284   0.852   0.684  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.940   0.349  -0.632  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.331  -0.467  -0.478  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.429   0.367   0.049  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.213   1.573   0.296  1.00  0.00           O  
HETATM    6  N2  UNL     1       2.698  -0.207   0.264  1.00  0.00           N  
HETATM    7  O2  UNL     1       3.732   0.518   0.744  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.019  -0.482  -1.173  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.903  -1.009  -2.309  1.00  0.00           O  
HETATM   10  O4  UNL     1      -3.165  -0.680  -0.419  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.174   1.376   0.641  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.327   0.026   1.316  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.696   1.204  -1.326  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.133  -1.346   0.160  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.607  -0.863  -1.477  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.878  -1.208   0.059  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.542   0.785   1.695  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.052  -0.788   0.580  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    8   13
CONECT    3    4   14   15
CONECT    4    5    5    6
CONECT    6    7   16
CONECT    7   17
CONECT    8    9    9   10
CONECT   10   18
END
Download

SMILES for HMDB0032332 (Hydroxylated lecithin)

N[C@@H](CC(=O)NO)C(O)=O
Download

INCHI for HMDB0032332 (Hydroxylated lecithin)

InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
beta-Aspartohydroxamic acidChEBI
beta-L-AspartylhydroxamateChEBI
L-Asparaginsaeure-4-hydroxyamidChEBI
L-Aspartic acid beta-hydroxamateChEBI
b-AspartohydroxamateGenerator
b-Aspartohydroxamic acidGenerator
beta-AspartohydroxamateGenerator
Β-aspartohydroxamateGenerator
Β-aspartohydroxamic acidGenerator
b-L-AspartylhydroxamateGenerator
b-L-Aspartylhydroxamic acidGenerator
beta-L-Aspartylhydroxamic acidGenerator
Β-L-aspartylhydroxamateGenerator
Β-L-aspartylhydroxamic acidGenerator
L-Aspartate b-hydroxamateGenerator
L-Aspartate beta-hydroxamateGenerator
L-Aspartate β-hydroxamateGenerator
L-Aspartic acid b-hydroxamic acidGenerator
L-Aspartic acid beta-hydroxamic acidGenerator
L-Aspartic acid β-hydroxamic acidGenerator
2-Amino-4-(hydroxyamino)-4-oxobutanoic acidHMDB
Aspartate-beta-hydroxamateHMDB
Aspartic acid beta-hydroxamateHMDB
beta-AspartylhydroxamateHMDB
beta-Aspartylhydroxamic acidHMDB
D-Aspartic acid beta-hydroxamateHMDB
DL-Aspartic acid beta-hydroxamate monohydrateHMDB
L-AspartylhydroxamateHMDB
N-Hydroxy-DL-asparagineHMDB
beta-Aspartylhydroxamic acid, (D)-isomerMeSH
beta-Aspartylhydroxamic acid, (L)-isomerMeSH
Chemical FormulaC4H8N2O4
Average Molecular Weight148.1173
Monoisotopic Molecular Weight148.048406754
IUPAC Name(2S)-2-amino-3-(hydroxycarbamoyl)propanoic acid
Traditional NameL-aspartic acid β-hydroxamate
CAS Registry Number8029-76-3
SMILES
N[C@@H](CC(=O)NO)C(O)=O
InChI Identifier
InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChI KeyZBYVTTSIVDYQSO-REOHCLBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility68 g/LALOGPS
logP-3.1ALOGPS
logP-4.3ChemAxon
logS-0.34ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)8.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.12 m³·mol⁻¹ChemAxon
Polarizability12.58 ųChemAxon
Number of Rings0ChemAxon
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]+132.38931661259
DarkChem[M-H]-127.93731661259
DeepCCS[M+H]+125.40930932474
DeepCCS[M-H]-121.54330932474
DeepCCS[M-2H]-158.96330932474
DeepCCS[M+Na]+134.39830932474
AllCCS[M+H]+133.532859911
AllCCS[M+H-H2O]+129.532859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.332859911
AllCCS[M-H]-124.332859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-128.832859911

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. Predicted by Afia on May 17, 2022.0.87 minutes32390414
Predicted by Siyang on May 30, 20229.2382 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.35 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid370.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid468.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid37.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid73.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid289.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid218.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)839.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid582.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid40.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid707.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid306.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate646.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA494.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water403.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydroxylated lecithinN[C@@H](CC(=O)NO)C(O)=O2426.8Standard polar33892256
Hydroxylated lecithinN[C@@H](CC(=O)NO)C(O)=O1452.5Standard non polar33892256
Hydroxylated lecithinN[C@@H](CC(=O)NO)C(O)=O2099.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroxylated lecithin,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NO1579.2Semi standard non polar33892256
Hydroxylated lecithin,1TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)NO)C(=O)O1637.5Semi standard non polar33892256
Hydroxylated lecithin,1TMS,isomer #3C[Si](C)(C)N(O)C(=O)C[C@H](N)C(=O)O1666.5Semi standard non polar33892256
Hydroxylated lecithin,2TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)NO)C(=O)O[Si](C)(C)C1696.5Semi standard non polar33892256
Hydroxylated lecithin,2TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)NO)C(=O)O[Si](C)(C)C1720.4Standard non polar33892256
Hydroxylated lecithin,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(O)[Si](C)(C)C1672.0Semi standard non polar33892256
Hydroxylated lecithin,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(O)[Si](C)(C)C1695.7Standard non polar33892256
Hydroxylated lecithin,2TMS,isomer #3C[Si](C)(C)N([C@@H](CC(=O)NO)C(=O)O)[Si](C)(C)C1788.6Semi standard non polar33892256
Hydroxylated lecithin,2TMS,isomer #3C[Si](C)(C)N([C@@H](CC(=O)NO)C(=O)O)[Si](C)(C)C1781.2Standard non polar33892256
Hydroxylated lecithin,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)N(O)[Si](C)(C)C)C(=O)O1744.8Semi standard non polar33892256
Hydroxylated lecithin,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)N(O)[Si](C)(C)C)C(=O)O1697.7Standard non polar33892256
Hydroxylated lecithin,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC(=O)NO)N([Si](C)(C)C)[Si](C)(C)C1831.5Semi standard non polar33892256
Hydroxylated lecithin,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC(=O)NO)N([Si](C)(C)C)[Si](C)(C)C1792.5Standard non polar33892256
Hydroxylated lecithin,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)N(O)[Si](C)(C)C)C(=O)O[Si](C)(C)C1754.9Semi standard non polar33892256
Hydroxylated lecithin,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)N(O)[Si](C)(C)C)C(=O)O[Si](C)(C)C1722.3Standard non polar33892256
Hydroxylated lecithin,3TMS,isomer #3C[Si](C)(C)N(O)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1865.9Semi standard non polar33892256
Hydroxylated lecithin,3TMS,isomer #3C[Si](C)(C)N(O)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1806.7Standard non polar33892256
Hydroxylated lecithin,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC(=O)N(O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1887.0Semi standard non polar33892256
Hydroxylated lecithin,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC(=O)N(O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1843.3Standard non polar33892256
Hydroxylated lecithin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NO1845.3Semi standard non polar33892256
Hydroxylated lecithin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NO)C(=O)O1895.7Semi standard non polar33892256
Hydroxylated lecithin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(O)C(=O)C[C@H](N)C(=O)O1883.4Semi standard non polar33892256
Hydroxylated lecithin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NO)C(=O)O[Si](C)(C)C(C)(C)C2172.2Semi standard non polar33892256
Hydroxylated lecithin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NO)C(=O)O[Si](C)(C)C(C)(C)C2106.1Standard non polar33892256
Hydroxylated lecithin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(O)[Si](C)(C)C(C)(C)C2080.9Semi standard non polar33892256
Hydroxylated lecithin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(O)[Si](C)(C)C(C)(C)C2124.0Standard non polar33892256
Hydroxylated lecithin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)NO)C(=O)O)[Si](C)(C)C(C)(C)C2254.2Semi standard non polar33892256
Hydroxylated lecithin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)NO)C(=O)O)[Si](C)(C)C(C)(C)C2170.1Standard non polar33892256
Hydroxylated lecithin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)O2174.3Semi standard non polar33892256
Hydroxylated lecithin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)O2106.8Standard non polar33892256
Hydroxylated lecithin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2533.5Semi standard non polar33892256
Hydroxylated lecithin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2399.8Standard non polar33892256
Hydroxylated lecithin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2373.7Semi standard non polar33892256
Hydroxylated lecithin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2339.6Standard non polar33892256
Hydroxylated lecithin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(O)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2498.9Semi standard non polar33892256
Hydroxylated lecithin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(O)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2405.9Standard non polar33892256
Hydroxylated lecithin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N(O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2726.3Semi standard non polar33892256
Hydroxylated lecithin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N(O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2613.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxylated lecithin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-c2dd8c82b8b9b0300f7b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxylated lecithin GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-6900000000-4dbb0a52851eb3b5b0da2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxylated lecithin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxylated lecithin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 10V, Positive-QTOFsplash10-0uea-2900000000-772fdfe0f8422a644e182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 20V, Positive-QTOFsplash10-0fki-9400000000-3a81aa62fa98f17d169e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 40V, Positive-QTOFsplash10-0006-9000000000-14e6157ef2e016194cae2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 10V, Negative-QTOFsplash10-0002-3900000000-6b1bd714783ba163f1ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 20V, Negative-QTOFsplash10-0ab9-9300000000-e9a84f870a19991c98312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 40V, Negative-QTOFsplash10-0abc-9000000000-d30ec0fe1c08683b75dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 10V, Negative-QTOFsplash10-004j-2900000000-27e75427da3b97fba34a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 20V, Negative-QTOFsplash10-00di-9300000000-9058e7769e8801b7e3592021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 40V, Negative-QTOFsplash10-0006-9000000000-ca86a48626137a260d052021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 10V, Positive-QTOFsplash10-0g4i-6900000000-aed753e94d8f8f1446452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 20V, Positive-QTOFsplash10-00di-9100000000-ce2bf589a8bb9a6bfb812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxylated lecithin 40V, Positive-QTOFsplash10-0006-9000000000-c7cab6e71d062a7ab8112021-09-24Wishart 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

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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009602
KNApSAcK IDNot Available
Chemspider ID88149
KEGG Compound IDC03124
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroxylated lecithin
METLIN IDNot Available
PubChem Compound44237312
PDB IDNot Available
ChEBI ID52794
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 References
  1. (). EAFUS: Everything Added to Food in the United States.. .