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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-04-11 22:16:08 UTC

Update Date

2022-10-24 19:44:13 UTC

HMDB ID

HMDB0061635

Secondary Accession Numbers

HMDB61635

Metabolite Identification

Common Name

3-hydroxynonanoyl carnitine

Description

3-Hydroxynonanoyl carnitine is an acylcarnitine. More specifically, it is an 3-hydroxynonanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279 ). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review (PMID: 35710135 ), acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 3-Hydroxynonanoyl carnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine 3-hydroxynonanoyl carnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494 ). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279 ). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available (PMID: 35710135 ).

Structure

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

HMDB0061635
     RDKit          3D
3-hydroxynonanoyl carnitine
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.3632   -1.1171   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -0.0914   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -0.6056   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    0.4071   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.0827   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.8578   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    1.0394    1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.1671    2.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.0463    1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.6920    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    2.5335    1.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    0.5448    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.2101    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -1.0585    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -1.0479    2.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -2.0698    3.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.0847    3.3841 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.8192    0.1280   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -0.2052   -1.4381 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1762   -1.6379   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    0.1663   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.4157   -2.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859   -1.0048   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793   -2.1113   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3354   -0.9207   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.0192    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994    0.8841   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.6719   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -1.6013   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.4994    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    1.3780   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -0.1360   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.1219   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    0.5065   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    1.8477   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.4146    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.8467    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    2.2319    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    3.0296    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    1.0540    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -1.4264    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.8944    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.6659   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.1274   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247   -2.1175   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.8788   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -2.1160   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    0.7695    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    0.8110   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -0.7266   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    1.5239   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221    0.0778   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.0616   -3.3838 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
M  CHG  2  17  -1  19   1
M  END

3-hydroxyoctanoyl carnitine
  Mrv0541 04111415162D          

 22 21  0  0  0  0            999 V2000
    3.5211    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3461    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5211    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2   2   1  21  -1
M  END
> <DATABASE_ID>
HMDB0061635

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO5/c1-5-6-7-8-9-13(18)10-16(21)22-14(11-15(19)20)12-17(2,3)4/h13-14,18H,5-12H2,1-4H3

> <INCHI_KEY>
ZILZDFSDUXZZAT-UHFFFAOYSA-N

> <FORMULA>
C16H31NO5

> <MOLECULAR_WEIGHT>
317.421

> <EXACT_MASS>
317.220223107

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96464316498226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3-hydroxynonanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-2.3092438678050797

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000091802944088

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102434316471337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987601296840348

> <JCHEM_POLAR_SURFACE_AREA>
86.66

> <JCHEM_REFRACTIVITY>
106.3852

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-hydroxynonanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061635
     RDKit          3D
3-hydroxynonanoyl carnitine
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.3632   -1.1171   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -0.0914   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -0.6056   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    0.4071   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.0827   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.8578   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    1.0394    1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.1671    2.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.0463    1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.6920    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    2.5335    1.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    0.5448    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.2101    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -1.0585    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -1.0479    2.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -2.0698    3.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.0847    3.3841 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.8192    0.1280   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -0.2052   -1.4381 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1762   -1.6379   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    0.1663   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.4157   -2.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859   -1.0048   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793   -2.1113   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3354   -0.9207   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.0192    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994    0.8841   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.6719   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -1.6013   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.4994    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    1.3780   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -0.1360   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.1219   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    0.5065   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    1.8477   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.4146    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.8467    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    2.2319    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    3.0296    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    1.0540    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -1.4264    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.8944    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.6659   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.1274   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247   -2.1175   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.8788   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -2.1160   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    0.7695    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    0.8110   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -0.7266   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    1.5239   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221    0.0778   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.0616   -3.3838 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
M  CHG  2  17  -1  19   1
M  END

HEADER    PROTEIN                                 11-APR-14   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3-hydroxyoctanoyl carnitine                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-APR-14         0                                  
HETATM    1  C   UNK     0       6.573   2.255   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.573   3.795   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       8.113   3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.033   3.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.240   5.335   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.574   7.645   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.906   7.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.573   8.415   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.239   7.645   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0       6.573   9.955   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0061635
HETATM    1  C1  UNL     1       7.363  -1.117  -0.906  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.370  -0.091  -0.369  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.980  -0.606  -0.732  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.964   0.407  -0.203  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.595  -0.083  -0.552  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.512   0.858  -0.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.524   1.039   1.410  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.328  -0.167   2.095  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.493   2.046   1.821  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.898   1.692   1.476  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.810   2.534   1.762  1.00  0.00           O  
HETATM   12  O3  UNL     1      -1.318   0.545   0.876  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.667   0.210   0.555  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.065  -1.059   1.232  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.996  -1.048   2.703  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.286  -2.070   3.375  1.00  0.00           O  
HETATM   17  O5  UNL     1      -2.612   0.085   3.384  1.00  0.00           O1-
HETATM   18  C13 UNL     1      -2.819   0.128  -0.952  1.00  0.00           C  
HETATM   19  N1  UNL     1      -4.102  -0.205  -1.438  1.00  0.00           N1+
HETATM   20  C14 UNL     1      -4.176  -1.638  -1.708  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.239   0.166  -0.682  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.240   0.416  -2.776  1.00  0.00           C  
HETATM   23  H1  UNL     1       7.486  -1.005  -1.998  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.979  -2.111  -0.662  1.00  0.00           H  
HETATM   25  H3  UNL     1       8.335  -0.921  -0.393  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.485  -0.019   0.723  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.499   0.884  -0.899  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.935  -0.672  -1.828  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.792  -1.601  -0.316  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.109   0.499   0.882  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.116   1.378  -0.691  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.498  -0.136  -1.669  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.417  -1.122  -0.184  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.547   0.506  -0.445  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.746   1.848  -0.555  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.518   1.415   1.754  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.876  -0.847   1.573  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.562   2.232   2.917  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.742   3.030   1.355  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.253   1.054   0.963  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.065  -1.426   0.901  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.370  -1.894   0.904  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.096  -0.666  -1.300  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.531   1.127  -1.364  1.00  0.00           H  
HETATM   45  H23 UNL     1      -5.025  -2.118  -1.172  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.251  -1.879  -2.786  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.247  -2.116  -1.349  1.00  0.00           H  
HETATM   48  H26 UNL     1      -5.076   0.769   0.218  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.905   0.811  -1.329  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.892  -0.727  -0.477  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.202   1.524  -2.698  1.00  0.00           H  
HETATM   52  H30 UNL     1      -5.222   0.078  -3.167  1.00  0.00           H  
HETATM   53  H31 UNL     1      -3.405   0.062  -3.384  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    9   36
CONECT    8   37
CONECT    9   10   38   39
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   18   40
CONECT   14   15   41   42
CONECT   15   16   16   17
CONECT   18   19   43   44
CONECT   19   20   21   22
CONECT   20   45   46   47
CONECT   21   48   49   50
CONECT   22   51   52   53
END

HMDB0061635
     RDKit          3D
3-hydroxynonanoyl carnitine
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.3632   -1.1171   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -0.0914   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -0.6056   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    0.4071   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.0827   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.8578   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    1.0394    1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.1671    2.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.0463    1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.6920    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    2.5335    1.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    0.5448    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.2101    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -1.0585    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -1.0479    2.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -2.0698    3.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.0847    3.3841 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.8192    0.1280   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -0.2052   -1.4381 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.1762   -1.6379   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    0.1663   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.4157   -2.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859   -1.0048   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793   -2.1113   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3354   -0.9207   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.0192    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994    0.8841   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.6719   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -1.6013   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.4994    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    1.3780   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -0.1360   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.1219   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    0.5065   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    1.8477   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.4146    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.8467    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    2.2319    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    3.0296    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    1.0540    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -1.4264    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.8944    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.6659   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.1274   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247   -2.1175   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.8788   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -2.1160   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    0.7695    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    0.8110   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -0.7266   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    1.5239   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221    0.0778   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.0616   -3.3838 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
M  CHG  2  17  -1  19   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acyl carnitine	HMDB
3-Hydroxyononanoyl-carnitine	HMDB
Acyl carnitine(9:0(3-OH))	HMDB

Chemical Formula

C₁₆H₃₁NO₅

Average Molecular Weight

317.421

Monoisotopic Molecular Weight

317.220223107

IUPAC Name

3-[(3-hydroxynonanoyl)oxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

3-[(3-hydroxynonanoyl)oxy]-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C16H31NO5/c1-5-6-7-8-9-13(18)10-16(21)22-14(11-15(19)20)12-17(2,3)4/h13-14,18H,5-12H2,1-4H3

InChI Key

ZILZDFSDUXZZAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 35710135)

Cell

All cells and tissues (PMID: 35710135)

Excreta

Biofluid or Excreta

Urine (PMID: 35710135)

Cellular substructure

Cytoplasm (PMID: 35710135)
Mitochondrion matrix (PMID: 35710135)

Organelle

Peroxisome (PMID: 35710135)

Source

Exogenous

Exogenous (HMDB: HMDB0061635)

Process

Not Available

Role

Biological role

Energy source (PMID: 35710135)

Industrial application

Pharmaceutical industry

Biomarker

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	0.012 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.3	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	106.39 m³·mol⁻¹	ChemAxon
Polarizability	35.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	184.587	30932474
DeepCCS	[M-H]-	181.063	30932474
DeepCCS	[M-2H]-	217.11	30932474
DeepCCS	[M+Na]+	193.402	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	186.5	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	187.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxynonanoyl carnitine	CCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	2956.7	Standard polar	33892256
3-hydroxynonanoyl carnitine	CCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	1863.0	Standard non polar	33892256
3-hydroxynonanoyl carnitine	CCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	2123.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxynonanoyl carnitine,1TMS,isomer #1	CCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C	2107.6	Semi standard non polar	33892256
3-hydroxynonanoyl carnitine,1TBDMS,isomer #1	CCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	2335.2	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 - 3-hydroxynonanoyl carnitine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9200000000-8c5d3bff3ea045635bfb	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxynonanoyl carnitine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9100000000-6be4ac9f6cf07773fa97	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxynonanoyl carnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxynonanoyl carnitine 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 - 3-hydroxynonanoyl carnitine 10V, Positive-QTOF	splash10-0uxu-0927000000-e581ab661c1cdc48a25b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxynonanoyl carnitine 20V, Positive-QTOF	splash10-0006-2900000000-86bf8260d6d1b90988d7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxynonanoyl carnitine 40V, Positive-QTOF	splash10-006x-9700000000-2f450d6553d15bf02b53	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxynonanoyl carnitine 10V, Negative-QTOF	splash10-014i-1319000000-befc09f1e1ca2f0a8d3b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxynonanoyl carnitine 20V, Negative-QTOF	splash10-0a4i-2952000000-7ff5047059b17feacf63	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxynonanoyl carnitine 40V, Negative-QTOF	splash10-0a6u-4900000000-46280d4ead02027da558	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxynonanoyl carnitine 10V, Positive-QTOF	splash10-014i-0009000000-52e3cde62c8e620284c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxynonanoyl carnitine 20V, Positive-QTOF	splash10-00kr-9005000000-71a2966dca7a6fa257d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxynonanoyl carnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770388

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

Ferdinandusse S, Mulders J, IJlst L, Denis S, Dacremont G, Waterham HR, Wanders RJ: Molecular cloning and expression of human carnitine octanoyltransferase: evidence for its role in the peroxisomal beta-oxidation of branched-chain fatty acids. Biochem Biophys Res Commun. 1999 Sep 16;263(1):213-8. [PubMed:10486279 ]
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 ]
FRITZ IB: Action of carnitine on long chain fatty acid oxidation by liver. Am J Physiol. 1959 Aug;197:297-304. doi: 10.1152/ajplegacy.1959.197.2.297. [PubMed:13825279 ]
Violante S, Achetib N, van Roermund CWT, Hagen J, Dodatko T, Vaz FM, Waterham HR, Chen H, Baes M, Yu C, Argmann CA, Houten SM: Peroxisomes can oxidize medium- and long-chain fatty acids through a pathway involving ABCD3 and HSD17B4. FASEB J. 2019 Mar;33(3):4355-4364. doi: 10.1096/fj.201801498R. Epub 2018 Dec 12. [PubMed:30540494 ]
Dambrova M, Makrecka-Kuka M, Kuka J, Vilskersts R, Nordberg D, Attwood MM, Smesny S, Sen ZD, Guo AC, Oler E, Tian S, Zheng J, Wishart DS, Liepinsh E, Schioth HB: Acylcarnitines: Nomenclature, Biomarkers, Therapeutic Potential, Drug Targets, and Clinical Trials. Pharmacol Rev. 2022 Jul;74(3):506-551. doi: 10.1124/pharmrev.121.000408. [PubMed:35710135 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
The AOCS Lipid Library [Link]

Showing metabocard for 3-hydroxynonanoyl carnitine (HMDB0061635)

MOL for HMDB0061635 (3-hydroxynonanoyl carnitine)

3D MOL for HMDB0061635 (3-hydroxynonanoyl carnitine)

3D SDF for HMDB0061635 (3-hydroxynonanoyl carnitine)

3D-SDF for HMDB0061635 (3-hydroxynonanoyl carnitine)

PDB for HMDB0061635 (3-hydroxynonanoyl carnitine)

3D PDB for HMDB0061635 (3-hydroxynonanoyl carnitine)

SMILES for HMDB0061635 (3-hydroxynonanoyl carnitine)

INCHI for HMDB0061635 (3-hydroxynonanoyl carnitine)

Structure for HMDB0061635 (3-hydroxynonanoyl carnitine)

3D Structure for HMDB0061635 (3-hydroxynonanoyl carnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra