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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:05:18 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037830

Secondary Accession Numbers

HMDB37830

Metabolite Identification

Common Name

xi-7-Hydroxyhexadecanedioic acid

Description

xi-7-Hydroxyhexadecanedioic acid, also known as 10-hydroxy-hexadecan-1,16-dioate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on xi-7-Hydroxyhexadecanedioic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037830
     RDKit          3D
xi-7-Hydroxyhexadecanedioic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.2399   -1.9246   -1.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982   -1.3903   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4426   -2.2269   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -0.0904   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    0.7315    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.2296    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -1.0019    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.9465    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    0.1796    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.3457    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.4834    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.7719    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.1147   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.5781    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    0.9967   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831   -0.1632   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    0.2375   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -0.9308   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278   -1.2930   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -2.0596    0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771   -0.8057    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9876   -2.5320   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1720    0.5183   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684   -0.2240    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    0.8779   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865    1.8159    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.0628    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093    0.0424    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -1.0228    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -1.9203    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -1.9261    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.7211   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    0.0277    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    1.1168    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.5794    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.6097   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    2.4064    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.2384    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    2.6352    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    1.3272   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -0.2796   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    0.2663    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    1.8630   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    1.3235   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -1.0079   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -0.4124    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.5465   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    1.0728   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -1.7926   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6800   -0.7152   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    0.0792    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END


  Mrv0541 05061310022D          

 21 20  0  0  0  0            999 V2000
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037830

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCCCCCCCC(O)=O)CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O5/c17-14(11-7-5-9-13-16(20)21)10-6-3-1-2-4-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)

> <INCHI_KEY>
BNKCVLYEVLBHCL-UHFFFAOYSA-N

> <FORMULA>
C16H30O5

> <MOLECULAR_WEIGHT>
302.4064

> <EXACT_MASS>
302.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10887863018708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxyhexadecanedioic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.5496224856666667

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.147853319970726

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.511879324021734

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748235333075648

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
80.41849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxyhexadecanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037830
     RDKit          3D
xi-7-Hydroxyhexadecanedioic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.2399   -1.9246   -1.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982   -1.3903   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4426   -2.2269   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -0.0904   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    0.7315    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.2296    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -1.0019    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.9465    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    0.1796    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.3457    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.4834    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.7719    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.1147   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.5781    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    0.9967   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831   -0.1632   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    0.2375   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -0.9308   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278   -1.2930   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -2.0596    0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771   -0.8057    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9876   -2.5320   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1720    0.5183   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684   -0.2240    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    0.8779   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865    1.8159    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.0628    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093    0.0424    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -1.0228    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -1.9203    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -1.9261    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.7211   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    0.0277    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    1.1168    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.5794    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.6097   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    2.4064    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.2384    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    2.6352    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    1.3272   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -0.2796   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    0.2663    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    1.8630   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    1.3235   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -1.0079   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -0.4124    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.5465   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    1.0728   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -1.7926   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6800   -0.7152   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    0.0792    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      26.839   7.796   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.503   9.336   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.836  11.646   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    3   10                                                       
CONECT    7    5   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   14                                                       
CONECT   12    8   15                                                       
CONECT   13    9   16                                                       
CONECT   14   10   11   17                                                  
CONECT   15   12   18   19                                                  
CONECT   16   13   20   21                                                  
CONECT   17   14                                                            
CONECT   18   15                                                            
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0037830
HETATM    1  O1  UNL     1      -5.240  -1.925  -1.128  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.298  -1.390  -0.789  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.443  -2.227  -0.994  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.557  -0.090  -0.231  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.443   0.732   0.278  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.733   0.230   1.458  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.927  -1.002   1.422  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.720  -0.947   0.482  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.846   0.180   1.011  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.587   0.346   0.168  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.175   1.483   0.802  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.431   1.772   0.068  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.107   2.115  -1.258  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.343   0.578   0.068  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.595   0.997  -0.699  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.583  -0.163  -0.748  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.822   0.237  -1.503  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.780  -0.931  -1.540  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.128  -1.293  -0.145  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.412  -2.060   0.560  1.00  0.00           O  
HETATM   21  O5  UNL     1       8.277  -0.806   0.483  1.00  0.00           O  
HETATM   22  H1  UNL     1      -7.988  -2.532  -0.206  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.172   0.518  -1.001  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.268  -0.224   0.661  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.727   0.878  -0.610  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.787   1.816   0.440  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.121   1.063   1.949  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.509   0.042   2.295  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.395  -1.023   2.459  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.505  -1.920   1.352  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.223  -1.926   0.567  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.966  -0.721  -0.551  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.564   0.028   2.054  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.398   1.117   0.906  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.008  -0.579   0.123  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.883   0.610  -0.872  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.477   2.406   0.827  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.344   1.238   1.881  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.967   2.635   0.552  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.092   1.327  -1.847  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.855  -0.280  -0.449  1.00  0.00           H  
HETATM   42  H21 UNL     1       2.583   0.266   1.088  1.00  0.00           H  
HETATM   43  H22 UNL     1       4.032   1.863  -0.167  1.00  0.00           H  
HETATM   44  H23 UNL     1       3.310   1.324  -1.703  1.00  0.00           H  
HETATM   45  H24 UNL     1       4.062  -1.008  -1.210  1.00  0.00           H  
HETATM   46  H25 UNL     1       4.796  -0.412   0.305  1.00  0.00           H  
HETATM   47  H26 UNL     1       5.617   0.547  -2.533  1.00  0.00           H  
HETATM   48  H27 UNL     1       6.322   1.073  -0.944  1.00  0.00           H  
HETATM   49  H28 UNL     1       6.199  -1.793  -1.967  1.00  0.00           H  
HETATM   50  H29 UNL     1       7.680  -0.715  -2.150  1.00  0.00           H  
HETATM   51  H30 UNL     1       8.275   0.079   0.988  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   20   21
CONECT   21   51
END

HMDB0037830
     RDKit          3D
xi-7-Hydroxyhexadecanedioic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.2399   -1.9246   -1.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982   -1.3903   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4426   -2.2269   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -0.0904   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    0.7315    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.2296    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -1.0019    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.9465    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    0.1796    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.3457    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.4834    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.7719    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.1147   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.5781    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    0.9967   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831   -0.1632   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    0.2375   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -0.9308   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278   -1.2930   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -2.0596    0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771   -0.8057    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9876   -2.5320   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1720    0.5183   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684   -0.2240    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    0.8779   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865    1.8159    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.0628    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093    0.0424    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -1.0228    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -1.9203    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -1.9261    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.7211   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    0.0277    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    1.1168    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.5794    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.6097   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    2.4064    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.2384    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    2.6352    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    1.3272   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -0.2796   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    0.2663    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    1.8630   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    1.3235   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -1.0079   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -0.4124    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.5465   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    1.0728   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -1.7926   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6800   -0.7152   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    0.0792    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
XI-7-hydroxyhexadecanedioate	Generator
10-Hydroxy-hexadecan-1,16-dioate	HMDB

Chemical Formula

C₁₆H₃₀O₅

Average Molecular Weight

302.4064

Monoisotopic Molecular Weight

302.20932407

IUPAC Name

7-hydroxyhexadecanedioic acid

Traditional Name

7-hydroxyhexadecanedioic acid

CAS Registry Number

Not Available

SMILES

OC(CCCCCCCCC(O)=O)CCCCCC(O)=O

InChI Identifier

InChI=1S/C16H30O5/c17-14(11-7-5-9-13-16(20)21)10-6-3-1-2-4-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)

InChI Key

BNKCVLYEVLBHCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Dicarboxylic acids (LMFA01170058 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.6	ALOGPS
logP	3.55	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	80.42 m³·mol⁻¹	ChemAxon
Polarizability	36.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.856	31661259
DarkChem	[M-H]-	173.155	31661259
DeepCCS	[M+H]+	175.122	30932474
DeepCCS	[M-H]-	171.135	30932474
DeepCCS	[M-2H]-	208.33	30932474
DeepCCS	[M+Na]+	184.104	30932474
AllCCS	[M+H]+	177.0	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	179.7	32859911
AllCCS	[M+Na]+	180.4	32859911
AllCCS	[M-H]-	176.8	32859911
AllCCS	[M+Na-2H]-	177.7	32859911
AllCCS	[M+HCOO]-	178.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	8.51 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5924 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	62.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2328.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	229.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	173.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	496.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	494.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	211.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1137.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	445.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1358.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	344.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	471.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	205.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	210.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-7-Hydroxyhexadecanedioic acid	OC(CCCCCCCCC(O)=O)CCCCCC(O)=O	3835.3	Standard polar	33892256
xi-7-Hydroxyhexadecanedioic acid	OC(CCCCCCCCC(O)=O)CCCCCC(O)=O	2234.0	Standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid	OC(CCCCCCCCC(O)=O)CCCCCC(O)=O	2537.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
xi-7-Hydroxyhexadecanedioic acid,1TMS,isomer #1	C[Si](C)(C)OC(CCCCCCCCC(=O)O)CCCCCC(=O)O	2587.4	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCC(=O)O	2594.8	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCCC(O)CCCCCCCCC(=O)O	2589.9	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCC(=O)O)O[Si](C)(C)C	2605.0	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCCC(CCCCCCCCC(=O)O)O[Si](C)(C)C	2602.7	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCC(=O)O[Si](C)(C)C	2626.6	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2657.9	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCCCCCCC(=O)O)CCCCCC(=O)O	2854.6	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCC(=O)O	2834.5	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCCC(O)CCCCCCCCC(=O)O	2831.9	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3140.3	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCCC(CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3141.7	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C	3123.2	Semi standard non polar	33892256
xi-7-Hydroxyhexadecanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3382.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - xi-7-Hydroxyhexadecanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-1690000000-e40159bd94f36b6372db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-7-Hydroxyhexadecanedioic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0fb9-7339420000-3b6355a4ae70c8be1bd6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-7-Hydroxyhexadecanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 10V, Positive-QTOF	splash10-00kr-0091000000-6cc5d63a3e89a1c7d3f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 20V, Positive-QTOF	splash10-000i-0390000000-45f001a170c892d0d142	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 40V, Positive-QTOF	splash10-01ow-5950000000-bb15d0ad33cd6007acfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 10V, Negative-QTOF	splash10-0udi-0069000000-3ebfea4a13058604dc40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 20V, Negative-QTOF	splash10-0pc9-0193000000-efb7ac27022d00da85f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 40V, Negative-QTOF	splash10-0a4i-9340000000-d3665c16d313311add29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 10V, Positive-QTOF	splash10-000i-0190000000-5e2a9b98f494403c9797	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 20V, Positive-QTOF	splash10-00kr-1390000000-b2e89e3c91b3e3bd3317	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 40V, Positive-QTOF	splash10-052b-9610000000-a776a378de560d45ed44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 10V, Negative-QTOF	splash10-0f89-0094000000-360a5461af10a02279c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 20V, Negative-QTOF	splash10-0pwi-1191000000-76b5e13da5f4667716f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 40V, Negative-QTOF	splash10-0a5d-7890000000-e47789286b5d8185c345	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016979

KNApSAcK ID

Not Available

Chemspider ID

21237667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14259008

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for xi-7-Hydroxyhexadecanedioic acid (HMDB0037830)

MOL for HMDB0037830 (xi-7-Hydroxyhexadecanedioic acid)

3D MOL for HMDB0037830 (xi-7-Hydroxyhexadecanedioic acid)

3D SDF for HMDB0037830 (xi-7-Hydroxyhexadecanedioic acid)

3D-SDF for HMDB0037830 (xi-7-Hydroxyhexadecanedioic acid)

PDB for HMDB0037830 (xi-7-Hydroxyhexadecanedioic acid)

3D PDB for HMDB0037830 (xi-7-Hydroxyhexadecanedioic acid)

SMILES for HMDB0037830 (xi-7-Hydroxyhexadecanedioic acid)

INCHI for HMDB0037830 (xi-7-Hydroxyhexadecanedioic acid)

Structure for HMDB0037830 (xi-7-Hydroxyhexadecanedioic acid)

3D Structure for HMDB0037830 (xi-7-Hydroxyhexadecanedioic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra