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Showing metabocard for Digalactosyldiacylglycerol (HMDB0260014)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 23:04:06 UTC
Update Date2021-09-26 23:17:55 UTC
HMDB IDHMDB0260014
Secondary Accession NumbersNone
Metabolite Identification
Common NameDigalactosyldiacylglycerol
Description1-16:0-2-18:2-digalactosyldiacylglycerol belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. Based on a literature review very few articles have been published on 1-16:0-2-18:2-digalactosyldiacylglycerol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Digalactosyldiacylglycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Digalactosyldiacylglycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0260014 (Digalactosyldiacylglycerol)


  Mrv1533004181502532D          

 64 65  0  0  0  0            999 V2000
   -7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0260014 (Digalactosyldiacylglycerol)

HMDB0260014
     RDKit          3D
Digalactosyldiacylglycerol
152153  0  0  0  0  0  0  0  0999 V2000
   -3.7521   -0.9507   -4.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    0.0343   -5.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    0.3273   -6.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    1.3035   -7.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    1.6092   -8.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.3670   -8.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.1538   -8.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    0.4303   -7.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -0.5573   -6.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5043    1.4215   -3.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.7760   -3.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5977    0.6727   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0260014 (Digalactosyldiacylglycerol)


  Mrv1533004181502532D          

 64 65  0  0  0  0            999 V2000
   -7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260014

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3

> <INCHI_KEY>
QZXMUPATKGLZAP-UHFFFAOYSA-N

> <FORMULA>
C49H88O15

> <MOLECULAR_WEIGHT>
917.228

> <EXACT_MASS>
916.612322134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
109.64712587614156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
8.626716507333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
243.9607000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0260014 (Digalactosyldiacylglycerol)

HMDB0260014
     RDKit          3D
Digalactosyldiacylglycerol
152153  0  0  0  0  0  0  0  0999 V2000
   -3.7521   -0.9507   -4.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    0.0343   -5.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    0.3273   -6.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    1.3035   -7.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    1.6092   -8.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.3670   -8.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.1538   -8.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    0.4303   -7.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -0.5573   -6.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.3640   -4.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8479   -4.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    1.4215   -3.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.7760   -3.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560    2.3416   -2.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    1.3760   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    2.0112   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    1.1889    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    0.8318    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    1.4809    2.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.2236    1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -0.5864    2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084   -1.9428    2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.5679    3.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -2.1469    4.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -0.9965    5.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -2.9773    5.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.2754    6.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.2770    5.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -1.4868    4.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -1.7550    3.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -2.9390    2.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -2.9965    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -4.1957    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -4.2657    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -5.5254    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -5.6541    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613   -6.8899   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -7.3219   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -6.4359   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -5.1537    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -0.3694    1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    0.9455    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    1.1572    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    2.0854    1.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    2.1862    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    3.5812    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    4.4031    2.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    4.7152    3.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    6.0922    2.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    6.4414    3.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    5.9635    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    6.3969    2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    6.0558    4.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    7.1106    4.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    5.6115    5.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    6.6272    5.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    4.3827    4.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    3.4176    4.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    1.4835    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    1.7908    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    1.8700   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    1.2055   -1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349    1.4355   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    0.2434   -1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -1.9521   -4.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -0.9601   -4.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -0.5895   -3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679   -0.3810   -6.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    0.9845   -5.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -0.6237   -6.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    0.7618   -5.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    0.8457   -8.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    2.2588   -7.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.2235   -7.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6577   -1.0908   -8.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    1.3772   -6.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    0.5592   -7.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3422    1.6002   -5.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    0.6727   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    2.3643   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    2.5378   -4.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3337    3.2888   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54142  1  0
 55143  1  0
 56144  1  0
 57145  1  0
 58146  1  0
 59147  1  0
 60148  1  0
 61149  1  0
 62150  1  0
 63151  1  0
 64152  1  0
M  END
Download

PDB for HMDB0260014 (Digalactosyldiacylglycerol)

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0     -14.670  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.000  16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  16.940   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.000  18.480   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  19.250   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  19.250   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334  20.790   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001  19.250   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669  16.940   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.005  10.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.673  10.010   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.340  10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.674  12.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.007  14.630   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.007  16.170   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      29.341  16.940   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      29.341  18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   25   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   23   44                                                  
CONECT   44   43                                                            
CONECT   45   20   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END
Download

3D PDB for HMDB0260014 (Digalactosyldiacylglycerol)

COMPND    HMDB0260014
HETATM    1  C1  UNL     1      -3.752  -0.951  -4.591  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.943   0.034  -5.725  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.594   0.327  -6.377  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.794   1.304  -7.509  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.440   1.609  -8.163  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.833   0.367  -8.679  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.315  -0.154  -8.339  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.251   0.430  -7.338  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.423  -0.557  -6.242  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.142  -0.364  -4.968  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.604   0.848  -4.350  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.504   1.421  -3.269  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.863   1.776  -3.779  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.756   2.342  -2.703  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.960   1.376  -1.547  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.891   2.011  -0.571  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.233   1.189   0.626  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.142   0.832   1.531  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.916   1.481   2.614  1.00  0.00           O  
HETATM   20  O2  UNL     1       3.292  -0.224   1.286  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.274  -0.586   2.186  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.608  -1.943   2.710  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.697  -2.568   3.520  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.092  -2.147   4.678  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.398  -0.996   5.071  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.125  -2.977   5.438  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.802  -2.275   6.313  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.763  -1.277   5.892  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.872  -1.487   4.968  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.844  -1.755   3.555  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.178  -2.939   2.991  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.419  -2.996   1.458  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.747  -4.196   0.897  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.262  -4.266   1.092  1.00  0.00           C  
HETATM   35  C31 UNL     1       0.238  -5.525   0.409  1.00  0.00           C  
HETATM   36  C32 UNL     1       1.759  -5.654   0.584  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.161  -6.890  -0.122  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.567  -7.322  -0.108  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.621  -6.436  -0.654  1.00  0.00           C  
HETATM   40  C36 UNL     1       4.754  -5.154   0.109  1.00  0.00           C  
HETATM   41  C37 UNL     1       0.917  -0.369   1.666  1.00  0.00           C  
HETATM   42  O5  UNL     1       0.637   0.946   1.336  1.00  0.00           O  
HETATM   43  C38 UNL     1      -0.728   1.157   1.037  1.00  0.00           C  
HETATM   44  O6  UNL     1      -1.262   2.085   1.898  1.00  0.00           O  
HETATM   45  C39 UNL     1      -2.615   2.186   1.798  1.00  0.00           C  
HETATM   46  C40 UNL     1      -3.167   3.581   1.757  1.00  0.00           C  
HETATM   47  O7  UNL     1      -2.928   4.403   2.797  1.00  0.00           O  
HETATM   48  C41 UNL     1      -1.633   4.715   3.058  1.00  0.00           C  
HETATM   49  O8  UNL     1      -1.422   6.092   2.835  1.00  0.00           O  
HETATM   50  C42 UNL     1      -0.111   6.441   3.009  1.00  0.00           C  
HETATM   51  C43 UNL     1       0.843   5.963   1.960  1.00  0.00           C  
HETATM   52  O9  UNL     1       2.160   6.397   2.249  1.00  0.00           O  
HETATM   53  C44 UNL     1       0.428   6.056   4.369  1.00  0.00           C  
HETATM   54  O10 UNL     1       1.106   7.111   4.984  1.00  0.00           O  
HETATM   55  C45 UNL     1      -0.782   5.612   5.191  1.00  0.00           C  
HETATM   56  O11 UNL     1      -1.722   6.627   5.293  1.00  0.00           O  
HETATM   57  C46 UNL     1      -1.348   4.383   4.522  1.00  0.00           C  
HETATM   58  O12 UNL     1      -0.360   3.418   4.545  1.00  0.00           O  
HETATM   59  C47 UNL     1      -3.172   1.483   0.559  1.00  0.00           C  
HETATM   60  O13 UNL     1      -4.527   1.791   0.402  1.00  0.00           O  
HETATM   61  C48 UNL     1      -2.357   1.870  -0.650  1.00  0.00           C  
HETATM   62  O14 UNL     1      -2.924   1.206  -1.761  1.00  0.00           O  
HETATM   63  C49 UNL     1      -0.935   1.436  -0.420  1.00  0.00           C  
HETATM   64  O15 UNL     1      -0.777   0.243  -1.173  1.00  0.00           O  
HETATM   65  H1  UNL     1      -4.083  -1.952  -4.941  1.00  0.00           H  
HETATM   66  H2  UNL     1      -2.673  -0.960  -4.323  1.00  0.00           H  
HETATM   67  H3  UNL     1      -4.359  -0.590  -3.724  1.00  0.00           H  
HETATM   68  H4  UNL     1      -4.668  -0.381  -6.451  1.00  0.00           H  
HETATM   69  H5  UNL     1      -4.374   0.984  -5.339  1.00  0.00           H  
HETATM   70  H6  UNL     1      -2.203  -0.624  -6.802  1.00  0.00           H  
HETATM   71  H7  UNL     1      -1.956   0.762  -5.604  1.00  0.00           H  
HETATM   72  H8  UNL     1      -3.485   0.846  -8.240  1.00  0.00           H  
HETATM   73  H9  UNL     1      -3.247   2.259  -7.133  1.00  0.00           H  
HETATM   74  H10 UNL     1      -0.810   2.223  -7.529  1.00  0.00           H  
HETATM   75  H11 UNL     1      -1.694   2.249  -9.060  1.00  0.00           H  
HETATM   76  H12 UNL     1      -1.436  -0.164  -9.439  1.00  0.00           H  
HETATM   77  H13 UNL     1       0.658  -1.091  -8.792  1.00  0.00           H  
HETATM   78  H14 UNL     1       0.925   1.377  -6.932  1.00  0.00           H  
HETATM   79  H15 UNL     1       2.230   0.559  -7.897  1.00  0.00           H  
HETATM   80  H16 UNL     1       1.825  -1.539  -6.545  1.00  0.00           H  
HETATM   81  H17 UNL     1       1.329  -1.208  -4.292  1.00  0.00           H  
HETATM   82  H18 UNL     1      -0.364   0.554  -3.848  1.00  0.00           H  
HETATM   83  H19 UNL     1       0.342   1.600  -5.091  1.00  0.00           H  
HETATM   84  H20 UNL     1       1.598   0.673  -2.451  1.00  0.00           H  
HETATM   85  H21 UNL     1       1.051   2.364  -2.855  1.00  0.00           H  
HETATM   86  H22 UNL     1       2.765   2.538  -4.574  1.00  0.00           H  
HETATM   87  H23 UNL     1       3.363   0.870  -4.204  1.00  0.00           H  
HETATM   88  H24 UNL     1       3.334   3.289  -2.332  1.00  0.00           H  
HETATM   89  H25 UNL     1       4.733   2.567  -3.175  1.00  0.00           H  
HETATM   90  H26 UNL     1       4.404   0.447  -1.926  1.00  0.00           H  
HETATM   91  H27 UNL     1       3.013   1.137  -1.050  1.00  0.00           H  
HETATM   92  H28 UNL     1       5.819   2.399  -1.054  1.00  0.00           H  
HETATM   93  H29 UNL     1       4.379   2.945  -0.196  1.00  0.00           H  
HETATM   94  H30 UNL     1       5.633   0.193   0.229  1.00  0.00           H  
HETATM   95  H31 UNL     1       6.098   1.648   1.182  1.00  0.00           H  
HETATM   96  H32 UNL     1       2.345   0.124   3.103  1.00  0.00           H  
HETATM   97  H33 UNL     1       3.641  -1.871   3.166  1.00  0.00           H  
HETATM   98  H34 UNL     1       2.787  -2.635   1.832  1.00  0.00           H  
HETATM   99  H35 UNL     1       0.821  -3.574   6.181  1.00  0.00           H  
HETATM  100  H36 UNL     1      -0.324  -3.816   4.898  1.00  0.00           H  
HETATM  101  H37 UNL     1      -1.404  -3.061   6.918  1.00  0.00           H  
HETATM  102  H38 UNL     1      -0.208  -1.820   7.208  1.00  0.00           H  
HETATM  103  H39 UNL     1      -2.247  -0.817   6.854  1.00  0.00           H  
HETATM  104  H40 UNL     1      -1.236  -0.315   5.522  1.00  0.00           H  
HETATM  105  H41 UNL     1      -3.575  -2.333   5.423  1.00  0.00           H  
HETATM  106  H42 UNL     1      -3.661  -0.616   5.131  1.00  0.00           H  
HETATM  107  H43 UNL     1      -3.950  -1.848   3.208  1.00  0.00           H  
HETATM  108  H44 UNL     1      -2.495  -0.812   2.984  1.00  0.00           H  
HETATM  109  H45 UNL     1      -1.062  -2.839   3.010  1.00  0.00           H  
HETATM  110  H46 UNL     1      -2.470  -3.864   3.446  1.00  0.00           H  
HETATM  111  H47 UNL     1      -3.505  -2.981   1.342  1.00  0.00           H  
HETATM  112  H48 UNL     1      -1.977  -2.086   1.006  1.00  0.00           H  
HETATM  113  H49 UNL     1      -2.164  -5.141   1.352  1.00  0.00           H  
HETATM  114  H50 UNL     1      -2.028  -4.268  -0.177  1.00  0.00           H  
HETATM  115  H51 UNL     1       0.236  -3.364   0.688  1.00  0.00           H  
HETATM  116  H52 UNL     1      -0.019  -4.308   2.185  1.00  0.00           H  
HETATM  117  H53 UNL     1      -0.291  -6.383   0.854  1.00  0.00           H  
HETATM  118  H54 UNL     1      -0.024  -5.461  -0.653  1.00  0.00           H  
HETATM  119  H55 UNL     1       1.936  -5.690   1.675  1.00  0.00           H  
HETATM  120  H56 UNL     1       2.234  -4.730   0.194  1.00  0.00           H  
HETATM  121  H57 UNL     1       1.749  -6.815  -1.168  1.00  0.00           H  
HETATM  122  H58 UNL     1       1.557  -7.734   0.318  1.00  0.00           H  
HETATM  123  H59 UNL     1       3.623  -8.283  -0.707  1.00  0.00           H  
HETATM  124  H60 UNL     1       3.815  -7.650   0.945  1.00  0.00           H  
HETATM  125  H61 UNL     1       5.633  -6.951  -0.651  1.00  0.00           H  
HETATM  126  H62 UNL     1       4.414  -6.234  -1.740  1.00  0.00           H  
HETATM  127  H63 UNL     1       4.395  -4.308  -0.478  1.00  0.00           H  
HETATM  128  H64 UNL     1       5.865  -4.996   0.320  1.00  0.00           H  
HETATM  129  H65 UNL     1       4.272  -5.257   1.123  1.00  0.00           H  
HETATM  130  H66 UNL     1       0.757  -0.967   0.719  1.00  0.00           H  
HETATM  131  H67 UNL     1       0.148  -0.754   2.373  1.00  0.00           H  
HETATM  132  H68 UNL     1      -1.199   0.173   1.232  1.00  0.00           H  
HETATM  133  H69 UNL     1      -3.042   1.647   2.705  1.00  0.00           H  
HETATM  134  H70 UNL     1      -4.294   3.449   1.691  1.00  0.00           H  
HETATM  135  H71 UNL     1      -2.935   4.081   0.771  1.00  0.00           H  
HETATM  136  H72 UNL     1      -0.933   4.223   2.363  1.00  0.00           H  
HETATM  137  H73 UNL     1      -0.065   7.571   2.979  1.00  0.00           H  
HETATM  138  H74 UNL     1       0.939   4.842   1.982  1.00  0.00           H  
HETATM  139  H75 UNL     1       0.614   6.268   0.939  1.00  0.00           H  
HETATM  140  H76 UNL     1       2.831   5.753   1.883  1.00  0.00           H  
HETATM  141  H77 UNL     1       1.106   5.192   4.293  1.00  0.00           H  
HETATM  142  H78 UNL     1       1.679   7.525   4.279  1.00  0.00           H  
HETATM  143  H79 UNL     1      -0.453   5.290   6.207  1.00  0.00           H  
HETATM  144  H80 UNL     1      -1.257   7.470   5.531  1.00  0.00           H  
HETATM  145  H81 UNL     1      -2.277   4.073   5.048  1.00  0.00           H  
HETATM  146  H82 UNL     1       0.221   3.440   3.765  1.00  0.00           H  
HETATM  147  H83 UNL     1      -3.091   0.388   0.684  1.00  0.00           H  
HETATM  148  H84 UNL     1      -4.720   2.440  -0.293  1.00  0.00           H  
HETATM  149  H85 UNL     1      -2.411   2.981  -0.830  1.00  0.00           H  
HETATM  150  H86 UNL     1      -3.896   1.332  -1.787  1.00  0.00           H  
HETATM  151  H87 UNL     1      -0.178   2.139  -0.833  1.00  0.00           H  
HETATM  152  H88 UNL     1      -1.199  -0.465  -0.595  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7    7   76
CONECT    7    8   77
CONECT    8    9   78   79
CONECT    9   10   10   80
CONECT   10   11   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   88   89
CONECT   15   16   90   91
CONECT   16   17   92   93
CONECT   17   18   94   95
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   96
CONECT   22   23   97   98
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   99  100
CONECT   27   28  101  102
CONECT   28   29  103  104
CONECT   29   30  105  106
CONECT   30   31  107  108
CONECT   31   32  109  110
CONECT   32   33  111  112
CONECT   33   34  113  114
CONECT   34   35  115  116
CONECT   35   36  117  118
CONECT   36   37  119  120
CONECT   37   38  121  122
CONECT   38   39  123  124
CONECT   39   40  125  126
CONECT   40  127  128  129
CONECT   41   42  130  131
CONECT   42   43
CONECT   43   44   63  132
CONECT   44   45
CONECT   45   46   59  133
CONECT   46   47  134  135
CONECT   47   48
CONECT   48   49   57  136
CONECT   49   50
CONECT   50   51   53  137
CONECT   51   52  138  139
CONECT   52  140
CONECT   53   54   55  141
CONECT   54  142
CONECT   55   56   57  143
CONECT   56  144
CONECT   57   58  145
CONECT   58  146
CONECT   59   60   61  147
CONECT   60  148
CONECT   61   62   63  149
CONECT   62  150
CONECT   63   64  151
CONECT   64  152
END
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SMILES for HMDB0260014 (Digalactosyldiacylglycerol)

CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC
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INCHI for HMDB0260014 (Digalactosyldiacylglycerol)

InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DigalactosylglycerolMeSH
DGDG (Diacyl glyceride di gal)MeSH
Chemical FormulaC49H88O15
Average Molecular Weight917.228
Monoisotopic Molecular Weight916.612322134
IUPAC Name1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12-dienoate
Traditional Name1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3
InChI KeyQZXMUPATKGLZAP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassGlycosylglycerols
Direct ParentGlycosyldiacylglycerols
Alternative Parents
Substituents
  • Glycosyldiacylglycerol
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Octadecanoid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP6.53ALOGPS
logP8.63ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area231.13 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity243.96 m³·mol⁻¹ChemAxon
Polarizability109.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+305.51432859911
AllCCS[M+H-H2O]+305.89932859911
AllCCS[M+Na]+305.00232859911
AllCCS[M+NH4]+305.12132859911
AllCCS[M-H]-305.17432859911
AllCCS[M+Na-2H]-311.32832859911
AllCCS[M+HCOO]-318.08332859911
DeepCCS[M+H]+314.80330932474
DeepCCS[M-H]-312.97930932474
DeepCCS[M-2H]-346.22430932474
DeepCCS[M+Na]+320.4130932474

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, 2022.8.26 minutes32390414
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, 2022.8.61 minutes32390414
Predicted by Siyang on May 30, 202225.4448 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.53 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5821.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid172.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid334.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid210.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid820.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1238.1 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 Acid1102.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)394.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2623.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1121.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2901.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid897.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid733.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate172.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA157.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030201
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25203017
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]