Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:01:18 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012476

Secondary Accession Numbers

HMDB12476

Metabolite Identification

Common Name

(3S)-3-Hydroxydodec-cis-6-enoyl-CoA

Description

(3S)-3-Hydroxydodec-cis-6-enoyl-CoA is an acyl-CoA with (3S)-3-hydroxydodec-cis-6-enoate moiety. An acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid inside living cells. The compound undergoes beta oxidation, forming one or more molecules of acetyl-CoA. This, in turn, enters the citric acid cycle, eventually forming several molecules of ATP. (3S)-3-hydroxydodec-cis-6-enoyl-CoA is an intermediate in Di-unsaturated fatty acid beta-oxidation pathway. In the reaction, it acts as the precursor of producing (3S)-3-hydroxydodec-cis-6-enoyl-CoA[X].

Structure

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


  Mrv1652305171801472D          

 62 64  0  0  0  0            999 V2000
  -21.1900    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4755    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4755    7.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7611    7.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7611    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0466    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0466    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3321    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6177    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9032    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9032    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1887    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4742    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4742    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7598    5.3851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0453    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3308    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6164    4.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9019    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9019    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1874    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4729    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7585    4.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6151    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026    4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0276    6.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716    5.7976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    5.7976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    5.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    4.2676    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    5.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    5.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    6.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    7.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    7.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    6.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    3.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    4.5225    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 45 40  1  0  0  0  0
 53 49  1  0  0  0  0
 57 52  1  0  0  0  0
 59 33  1  0  0  0  0
 60 36  1  0  0  0  0
 61 47  1  0  0  0  0
 62 47  1  0  0  0  0
M  END

HMDB0012476
     RDKit          3D
(3S)-3-Hydroxydodec-cis-6-enoyl-CoA
118120  0  0  0  0  0  0  0  0999 V2000
   11.5407    3.4080    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5268    2.5522   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829    1.8753    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4445    0.9966   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9094   -0.1894   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2891   -1.1832    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   -1.7484    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9568   -1.6039   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6805   -1.2875    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193   -0.0142    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096    0.2655    1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    1.1078   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891    0.8069   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202    0.2250   -1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    1.2770   -0.0548 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    0.6492   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.8688   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -1.4091   -2.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.1935   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.5097   -0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -1.8121   -2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.6482   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -2.2232   -1.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -2.1885   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -1.6698   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -2.7603    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -2.8827    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -2.2505    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -2.5584   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -3.0641    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -0.8309    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -0.4532    2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    1.1893    2.5137 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1072    1.3216    3.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    1.6708    3.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    2.1455    1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    2.7937    0.8437 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4421    3.0745   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    4.2746    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    1.7188    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8549    2.2315    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0421    1.3254    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8606    0.0908    0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9338   -0.1696   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8928   -0.9714    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7232   -1.4710    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8185   -2.1498    1.7841 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7190   -2.1043    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9944   -2.6069    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5921   -3.3699    1.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6311   -2.3548   -0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0585   -1.6332   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8217   -1.1582   -1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1248   -1.3624   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5226    1.1611   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8080    1.6478   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2608    1.9780    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1211    3.3214   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4208    4.1551    0.6669 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5669    5.4966   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1781    4.3932    2.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8588    3.2421    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.3850    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473    2.8851    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875    3.6591   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1305    3.2735   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0176    1.8344   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8738    1.3698    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0336    2.6776    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2207    0.6724    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0169    1.5987   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6818   -0.6663   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1129    0.1392   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0050   -1.5203    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518   -2.5041    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143   -0.8591   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8071   -2.5714   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8644   -1.4403   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573   -2.1781    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283   -0.2053    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388   -0.4421    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    2.0729    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428    1.2790   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    1.0623   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.9362   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.1436   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -1.2427   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -1.9974   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -2.9051   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.3228   -3.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -0.5797   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -2.1344   -3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -2.6422   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -3.8968   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.2385    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -3.3398   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -1.6379   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -2.9161    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755   -2.9892    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -4.0850    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -2.5110    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -0.1172    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.6873    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    1.5557    3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587    5.0122    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640    3.2101    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    2.4460   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2184    1.2143    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5614   -0.7430   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8546   -1.3685    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5784   -4.4077    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0639   -2.8270    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5920   -1.4413   -2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6110    1.0926   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4090    2.1051   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1711    1.7952    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9450    4.9423    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4549    3.6488   -0.1536 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 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
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 59 62  1  0
 57 42  1  0
 54 45  1  0
 54 48  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  0
 17 87  1  0
 18 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  0
 26 94  1  0
 27 95  1  0
 29 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 35104  1  0
 39105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 44109  1  0
 46110  1  0
 50111  1  0
 50112  1  0
 52113  1  0
 55114  1  0
 56115  1  0
 57116  1  0
 61117  1  0
 62118  1  0
M  END


  Mrv1652305171801472D          

 62 64  0  0  0  0            999 V2000
  -21.1900    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4755    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4755    7.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7611    7.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7611    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0466    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0466    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3321    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6177    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9032    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9032    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1887    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4742    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4742    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7598    5.3851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0453    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3308    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6164    4.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9019    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9019    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1874    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4729    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7585    4.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6151    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026    4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0276    6.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716    5.7976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    5.7976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    5.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    4.2676    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    5.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    5.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    6.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    7.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    7.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    6.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    3.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    4.5225    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 45 40  1  0  0  0  0
 53 49  1  0  0  0  0
 57 52  1  0  0  0  0
 59 33  1  0  0  0  0
 60 36  1  0  0  0  0
 61 47  1  0  0  0  0
 62 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012476

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h8-9,19-22,26-28,32,41,44-45H,4-7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)

> <INCHI_KEY>
XPCGRNRSXHPWGU-UHFFFAOYSA-N

> <FORMULA>
C33H56N7O18P3S

> <MOLECULAR_WEIGHT>
963.82

> <EXACT_MASS>
963.261540159

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
91.90233370204297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxydodec-6-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-2.772698004814629

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999996

> <JCHEM_REFRACTIVITY>
220.87600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxydodec-6-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012476
     RDKit          3D
(3S)-3-Hydroxydodec-cis-6-enoyl-CoA
118120  0  0  0  0  0  0  0  0999 V2000
   11.5407    3.4080    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5268    2.5522   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829    1.8753    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4445    0.9966   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9094   -0.1894   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2891   -1.1832    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   -1.7484    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9568   -1.6039   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6805   -1.2875    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193   -0.0142    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096    0.2655    1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    1.1078   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891    0.8069   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202    0.2250   -1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    1.2770   -0.0548 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    0.6492   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.8688   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -1.4091   -2.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.1935   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.5097   -0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -1.8121   -2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.6482   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -2.2232   -1.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -2.1885   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -1.6698   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -2.7603    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -2.8827    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -2.2505    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -2.5584   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -3.0641    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -0.8309    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -0.4532    2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    1.1893    2.5137 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1072    1.3216    3.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    1.6708    3.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    2.1455    1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    2.7937    0.8437 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4421    3.0745   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    4.2746    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    1.7188    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8549    2.2315    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0421    1.3254    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8606    0.0908    0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9338   -0.1696   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8928   -0.9714    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7232   -1.4710    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8185   -2.1498    1.7841 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7190   -2.1043    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9944   -2.6069    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5921   -3.3699    1.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6311   -2.3548   -0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0585   -1.6332   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8217   -1.1582   -1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1248   -1.3624   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5226    1.1611   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8080    1.6478   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2608    1.9780    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1211    3.3214   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4208    4.1551    0.6669 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5669    5.4966   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1781    4.3932    2.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8588    3.2421    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.3850    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473    2.8851    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875    3.6591   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1305    3.2735   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0176    1.8344   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8738    1.3698    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0336    2.6776    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2207    0.6724    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0169    1.5987   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6818   -0.6663   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1129    0.1392   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0050   -1.5203    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518   -2.5041    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143   -0.8591   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8071   -2.5714   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8644   -1.4403   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573   -2.1781    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283   -0.2053    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388   -0.4421    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    2.0729    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428    1.2790   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    1.0623   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.9362   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.1436   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -1.2427   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -1.9974   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -2.9051   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.3228   -3.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -0.5797   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -2.1344   -3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -2.6422   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -3.8968   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.2385    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -3.3398   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -1.6379   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -2.9161    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755   -2.9892    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -4.0850    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -2.5110    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -0.1172    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.6873    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    1.5557    3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587    5.0122    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640    3.2101    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    2.4460   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2184    1.2143    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5614   -0.7430   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8546   -1.3685    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5784   -4.4077    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0639   -2.8270    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5920   -1.4413   -2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6110    1.0926   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4090    2.1051   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1711    1.7952    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9450    4.9423    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4549    3.6488   -0.1536 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 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
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 59 62  1  0
 57 42  1  0
 54 45  1  0
 54 48  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  0
 17 87  1  0
 18 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  0
 26 94  1  0
 27 95  1  0
 29 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 35104  1  0
 39105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 44109  1  0
 46110  1  0
 50111  1  0
 50112  1  0
 52113  1  0
 55114  1  0
 56115  1  0
 57116  1  0
 61117  1  0
 62118  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0     -39.555  16.982   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -38.221  16.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -38.221  14.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -36.887  13.902   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -36.887  12.362   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -35.554  11.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -35.554  10.052   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -34.220   9.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -32.886  10.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -31.553   9.282   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -31.553   7.742   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -30.219  10.052   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -28.885   9.282   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -28.885   7.742   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0     -27.552  10.052   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0     -26.218   9.282   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -24.884  10.052   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -23.551   9.282   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -22.217  10.052   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -22.217  11.592   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -20.883   9.282   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -19.549  10.052   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0     -18.216   9.282   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0     -16.882  10.052   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -16.882  11.592   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -15.548   9.282   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.548   7.742   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -14.215  10.052   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.445   8.719   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.985  11.386   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.881  10.822   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -11.547  10.052   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0     -10.214  10.822   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      -9.444   9.489   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.880  11.592   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      -7.546  10.822   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      -8.316   9.489   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.213  10.052   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.879  10.822   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.545  10.052   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.138  10.679   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.108   9.534   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.878   8.201   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.252   6.794   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.384   8.521   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.529   7.490   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      -5.993   7.966   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      -5.518   9.431   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       0.424   9.695   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       1.454   8.551   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       2.861   9.177   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       2.700  10.709   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.194  11.029   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       0.718  12.493   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       1.748  13.638   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       3.254  13.318   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       3.730  11.853   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       5.237  11.533   0.000  0.00  0.00           N+0
HETATM   59  O   UNK     0     -10.984  12.156   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -6.776  12.156   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.469   6.502   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.458   8.442   0.000  0.00  0.00           O+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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   59                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38   60                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   40                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   61   62                                             
CONECT   48   47                                                            
CONECT   49   42   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   49                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   52                                                  
CONECT   58   57                                                            
CONECT   59   33                                                            
CONECT   60   36                                                            
CONECT   61   47                                                            
CONECT   62   47                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

COMPND    HMDB0012476
HETATM    1  C1  UNL     1      11.541   3.408   0.453  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.527   2.552  -0.279  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.483   1.875   0.697  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.445   0.997  -0.004  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.909  -0.189  -0.722  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.289  -1.183   0.164  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.136  -1.748   0.210  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.957  -1.604  -0.644  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.680  -1.287   0.045  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.519  -0.014   0.765  1.00  0.00           C  
HETATM   11  O1  UNL     1      10.410   0.265   1.762  1.00  0.00           O  
HETATM   12  C11 UNL     1       9.114   1.108  -0.135  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.789   0.807  -0.792  1.00  0.00           C  
HETATM   14  O2  UNL     1       7.820   0.225  -1.857  1.00  0.00           O  
HETATM   15  S1  UNL     1       6.233   1.277  -0.055  1.00  0.00           S  
HETATM   16  C13 UNL     1       4.911   0.649  -1.168  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.970  -0.869  -1.131  1.00  0.00           C  
HETATM   18  N1  UNL     1       4.008  -1.409  -2.021  1.00  0.00           N  
HETATM   19  C15 UNL     1       2.622  -1.194  -1.889  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.104  -0.510  -0.971  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.749  -1.812  -2.890  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.307  -1.648  -2.592  1.00  0.00           C  
HETATM   23  N2  UNL     1      -0.132  -2.223  -1.330  1.00  0.00           N  
HETATM   24  C18 UNL     1      -1.507  -2.189  -1.018  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.304  -1.670  -1.827  1.00  0.00           O  
HETATM   26  C19 UNL     1      -2.007  -2.760   0.233  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.079  -2.883   1.252  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.301  -2.250   0.737  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.356  -2.558  -0.344  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.770  -3.064   1.963  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.406  -0.831   1.116  1.00  0.00           C  
HETATM   32  O6  UNL     1      -2.545  -0.453   2.140  1.00  0.00           O  
HETATM   33  P1  UNL     1      -2.777   1.189   2.514  1.00  0.00           P  
HETATM   34  O7  UNL     1      -4.107   1.322   3.255  1.00  0.00           O  
HETATM   35  O8  UNL     1      -1.571   1.671   3.559  1.00  0.00           O  
HETATM   36  O9  UNL     1      -2.885   2.146   1.147  1.00  0.00           O  
HETATM   37  P2  UNL     1      -4.385   2.794   0.844  1.00  0.00           P  
HETATM   38  O10 UNL     1      -4.442   3.074  -0.668  1.00  0.00           O  
HETATM   39  O11 UNL     1      -4.668   4.275   1.598  1.00  0.00           O  
HETATM   40  O12 UNL     1      -5.669   1.719   1.136  1.00  0.00           O  
HETATM   41  C24 UNL     1      -6.855   2.232   0.609  1.00  0.00           C  
HETATM   42  C25 UNL     1      -8.042   1.325   0.819  1.00  0.00           C  
HETATM   43  O13 UNL     1      -7.861   0.091   0.218  1.00  0.00           O  
HETATM   44  C26 UNL     1      -8.934  -0.170  -0.590  1.00  0.00           C  
HETATM   45  N3  UNL     1      -9.893  -0.971   0.179  1.00  0.00           N  
HETATM   46  C27 UNL     1      -9.723  -1.471   1.417  1.00  0.00           C  
HETATM   47  N4  UNL     1     -10.818  -2.150   1.784  1.00  0.00           N  
HETATM   48  C28 UNL     1     -11.719  -2.104   0.795  1.00  0.00           C  
HETATM   49  C29 UNL     1     -12.994  -2.607   0.605  1.00  0.00           C  
HETATM   50  N5  UNL     1     -13.592  -3.370   1.643  1.00  0.00           N  
HETATM   51  N6  UNL     1     -13.631  -2.355  -0.569  1.00  0.00           N  
HETATM   52  C30 UNL     1     -13.058  -1.633  -1.545  1.00  0.00           C  
HETATM   53  N7  UNL     1     -11.822  -1.158  -1.333  1.00  0.00           N  
HETATM   54  C31 UNL     1     -11.125  -1.362  -0.204  1.00  0.00           C  
HETATM   55  C32 UNL     1      -9.523   1.161  -0.997  1.00  0.00           C  
HETATM   56  O14 UNL     1      -8.808   1.648  -2.077  1.00  0.00           O  
HETATM   57  C33 UNL     1      -9.261   1.978   0.270  1.00  0.00           C  
HETATM   58  O15 UNL     1      -9.121   3.321  -0.025  1.00  0.00           O  
HETATM   59  P3  UNL     1     -10.421   4.155   0.667  1.00  0.00           P  
HETATM   60  O16 UNL     1     -10.567   5.497  -0.010  1.00  0.00           O  
HETATM   61  O17 UNL     1     -10.178   4.393   2.320  1.00  0.00           O  
HETATM   62  O18 UNL     1     -11.859   3.242   0.528  1.00  0.00           O  
HETATM   63  H1  UNL     1      11.983   4.385   0.771  1.00  0.00           H  
HETATM   64  H2  UNL     1      11.147   2.885   1.343  1.00  0.00           H  
HETATM   65  H3  UNL     1      10.688   3.659  -0.230  1.00  0.00           H  
HETATM   66  H4  UNL     1      13.130   3.273  -0.922  1.00  0.00           H  
HETATM   67  H5  UNL     1      12.018   1.834  -0.926  1.00  0.00           H  
HETATM   68  H6  UNL     1      12.874   1.370   1.468  1.00  0.00           H  
HETATM   69  H7  UNL     1      14.034   2.678   1.232  1.00  0.00           H  
HETATM   70  H8  UNL     1      15.221   0.672   0.752  1.00  0.00           H  
HETATM   71  H9  UNL     1      15.017   1.599  -0.758  1.00  0.00           H  
HETATM   72  H10 UNL     1      14.682  -0.666  -1.377  1.00  0.00           H  
HETATM   73  H11 UNL     1      13.113   0.139  -1.434  1.00  0.00           H  
HETATM   74  H12 UNL     1      14.005  -1.520   0.994  1.00  0.00           H  
HETATM   75  H13 UNL     1      11.952  -2.504   1.047  1.00  0.00           H  
HETATM   76  H14 UNL     1      11.114  -0.859  -1.468  1.00  0.00           H  
HETATM   77  H15 UNL     1      10.807  -2.571  -1.183  1.00  0.00           H  
HETATM   78  H16 UNL     1       8.864  -1.440  -0.731  1.00  0.00           H  
HETATM   79  H17 UNL     1       9.457  -2.178   0.747  1.00  0.00           H  
HETATM   80  H18 UNL     1       8.528  -0.205   1.401  1.00  0.00           H  
HETATM   81  H19 UNL     1      11.039  -0.442   1.987  1.00  0.00           H  
HETATM   82  H20 UNL     1       9.005   2.073   0.397  1.00  0.00           H  
HETATM   83  H21 UNL     1       9.843   1.279  -0.967  1.00  0.00           H  
HETATM   84  H22 UNL     1       5.017   1.062  -2.173  1.00  0.00           H  
HETATM   85  H23 UNL     1       3.951   0.936  -0.704  1.00  0.00           H  
HETATM   86  H24 UNL     1       4.661  -1.144  -0.088  1.00  0.00           H  
HETATM   87  H25 UNL     1       6.000  -1.243  -1.319  1.00  0.00           H  
HETATM   88  H26 UNL     1       4.356  -1.997  -2.816  1.00  0.00           H  
HETATM   89  H27 UNL     1       1.962  -2.905  -3.009  1.00  0.00           H  
HETATM   90  H28 UNL     1       1.960  -1.323  -3.874  1.00  0.00           H  
HETATM   91  H29 UNL     1      -0.033  -0.580  -2.643  1.00  0.00           H  
HETATM   92  H30 UNL     1      -0.257  -2.134  -3.444  1.00  0.00           H  
HETATM   93  H31 UNL     1       0.592  -2.642  -0.701  1.00  0.00           H  
HETATM   94  H32 UNL     1      -2.173  -3.897  -0.046  1.00  0.00           H  
HETATM   95  H33 UNL     1      -0.314  -2.239   1.172  1.00  0.00           H  
HETATM   96  H34 UNL     1      -3.932  -3.340  -1.003  1.00  0.00           H  
HETATM   97  H35 UNL     1      -4.518  -1.638  -0.969  1.00  0.00           H  
HETATM   98  H36 UNL     1      -5.282  -2.916   0.114  1.00  0.00           H  
HETATM   99  H37 UNL     1      -4.875  -2.989   1.974  1.00  0.00           H  
HETATM  100  H38 UNL     1      -3.391  -4.085   1.927  1.00  0.00           H  
HETATM  101  H39 UNL     1      -3.425  -2.511   2.868  1.00  0.00           H  
HETATM  102  H40 UNL     1      -3.380  -0.117   0.266  1.00  0.00           H  
HETATM  103  H41 UNL     1      -4.441  -0.687   1.558  1.00  0.00           H  
HETATM  104  H42 UNL     1      -0.660   1.556   3.212  1.00  0.00           H  
HETATM  105  H43 UNL     1      -4.859   5.012   0.966  1.00  0.00           H  
HETATM  106  H44 UNL     1      -7.064   3.210   1.086  1.00  0.00           H  
HETATM  107  H45 UNL     1      -6.764   2.446  -0.488  1.00  0.00           H  
HETATM  108  H46 UNL     1      -8.218   1.214   1.929  1.00  0.00           H  
HETATM  109  H47 UNL     1      -8.561  -0.743  -1.470  1.00  0.00           H  
HETATM  110  H48 UNL     1      -8.855  -1.369   2.055  1.00  0.00           H  
HETATM  111  H49 UNL     1     -13.578  -4.408   1.655  1.00  0.00           H  
HETATM  112  H50 UNL     1     -14.064  -2.827   2.420  1.00  0.00           H  
HETATM  113  H51 UNL     1     -13.592  -1.441  -2.485  1.00  0.00           H  
HETATM  114  H52 UNL     1     -10.611   1.093  -1.204  1.00  0.00           H  
HETATM  115  H53 UNL     1      -9.409   2.105  -2.741  1.00  0.00           H  
HETATM  116  H54 UNL     1     -10.171   1.795   0.903  1.00  0.00           H  
HETATM  117  H55 UNL     1     -10.945   4.942   2.632  1.00  0.00           H  
HETATM  118  H56 UNL     1     -12.455   3.649  -0.154  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9   76   77
CONECT    9   10   78   79
CONECT   10   11   12   80
CONECT   11   81
CONECT   12   13   82   83
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88
CONECT   19   20   20   21
CONECT   21   22   89   90
CONECT   22   23   91   92
CONECT   23   24   93
CONECT   24   25   25   26
CONECT   26   27   28   94
CONECT   27   95
CONECT   28   29   30   31
CONECT   29   96   97   98
CONECT   30   99  100  101
CONECT   31   32  102  103
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  104
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  105
CONECT   40   41
CONECT   41   42  106  107
CONECT   42   43   57  108
CONECT   43   44
CONECT   44   45   55  109
CONECT   45   46   54
CONECT   46   47   47  110
CONECT   47   48
CONECT   48   49   49   54
CONECT   49   50   51
CONECT   50  111  112
CONECT   51   52   52
CONECT   52   53  113
CONECT   53   54   54
CONECT   55   56   57  114
CONECT   56  115
CONECT   57   58  116
CONECT   58   59
CONECT   59   60   60   61   62
CONECT   61  117
CONECT   62  118
END

HMDB0012476
     RDKit          3D
(3S)-3-Hydroxydodec-cis-6-enoyl-CoA
118120  0  0  0  0  0  0  0  0999 V2000
   11.5407    3.4080    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5268    2.5522   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829    1.8753    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4445    0.9966   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9094   -0.1894   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2891   -1.1832    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   -1.7484    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9568   -1.6039   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6805   -1.2875    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193   -0.0142    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096    0.2655    1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    1.1078   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891    0.8069   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202    0.2250   -1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    1.2770   -0.0548 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    0.6492   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.8688   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -1.4091   -2.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.1935   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.5097   -0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -1.8121   -2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.6482   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -2.2232   -1.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -2.1885   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -1.6698   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -2.7603    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -2.8827    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -2.2505    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -2.5584   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -3.0641    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -0.8309    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -0.4532    2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    1.1893    2.5137 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1072    1.3216    3.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    1.6708    3.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    2.1455    1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    2.7937    0.8437 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4421    3.0745   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    4.2746    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    1.7188    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8549    2.2315    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0421    1.3254    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8606    0.0908    0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9338   -0.1696   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8928   -0.9714    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7232   -1.4710    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8185   -2.1498    1.7841 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7190   -2.1043    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9944   -2.6069    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5921   -3.3699    1.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6311   -2.3548   -0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0585   -1.6332   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8217   -1.1582   -1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1248   -1.3624   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5226    1.1611   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8080    1.6478   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2608    1.9780    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1211    3.3214   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4208    4.1551    0.6669 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5669    5.4966   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1781    4.3932    2.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8588    3.2421    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.3850    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473    2.8851    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875    3.6591   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1305    3.2735   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0176    1.8344   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8738    1.3698    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0336    2.6776    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2207    0.6724    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0169    1.5987   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6818   -0.6663   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1129    0.1392   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0050   -1.5203    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518   -2.5041    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143   -0.8591   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8071   -2.5714   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8644   -1.4403   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573   -2.1781    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283   -0.2053    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388   -0.4421    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    2.0729    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428    1.2790   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    1.0623   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.9362   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.1436   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -1.2427   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -1.9974   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -2.9051   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.3228   -3.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -0.5797   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -2.1344   -3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -2.6422   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -3.8968   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.2385    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -3.3398   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -1.6379   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -2.9161    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755   -2.9892    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -4.0850    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -2.5110    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -0.1172    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.6873    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    1.5557    3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587    5.0122    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640    3.2101    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    2.4460   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2184    1.2143    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5614   -0.7430   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8546   -1.3685    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5784   -4.4077    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0639   -2.8270    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5920   -1.4413   -2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6110    1.0926   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4090    2.1051   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1711    1.7952    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9450    4.9423    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4549    3.6488   -0.1536 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 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
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 59 62  1  0
 57 42  1  0
 54 45  1  0
 54 48  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  0
 17 87  1  0
 18 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  0
 26 94  1  0
 27 95  1  0
 29 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 35104  1  0
 39105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 44109  1  0
 46110  1  0
 50111  1  0
 50112  1  0
 52113  1  0
 55114  1  0
 56115  1  0
 57116  1  0
 61117  1  0
 62118  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3S)-3-Hydroxy-6Z-dodecenoyl-CoA	HMDB
(3S)-3-Hydroxy-6Z-dodecenoyl-coenzyme A	HMDB
(3S)-3-Hydroxydodec-6Z-enoyl-CoA	HMDB
(3S)-3-Hydroxydodec-6Z-enoyl-coenzyme A	HMDB
3(S)-Hydroxy-cis-6-dodecenoyl-CoA	HMDB
3(S)-Hydroxy-cis-6-dodecenoyl-coenzime a	HMDB
3(S)-Hydroxy-cis-6-dodecenoyl-coenzyme A	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxydodec-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxydodec-6-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxydodec-6-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid	HMDB

Chemical Formula

C₃₃H₅₆N₇O₁₈P₃S

Average Molecular Weight

963.82

Monoisotopic Molecular Weight

963.261540159

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxydodec-6-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxydodec-6-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h8-9,19-22,26-28,32,41,44-45H,4-7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)

InChI Key

XPCGRNRSXHPWGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-hydroxyacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
Imidolactam
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Pyrimidine
Phosphoric acid ester
Oxolane
Heteroaromatic compound
Azole
Imidazole
Carbothioic s-ester
Amino acid or derivatives
Thiocarboxylic acid ester
Secondary alcohol
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Primary amine
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012476)
Membrane (HMDB: HMDB0012476)

Source

Exogenous

Exogenous (HMDB: HMDB0012476)

Endogenous

Endogenous (HMDB: HMDB0012476)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	3.42 g/L	ALOGPS
logP	0.8	ALOGPS
logP	-2.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	220.88 m³·mol⁻¹	ChemAxon
Polarizability	91.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	249.345	30932474
DeepCCS	[M-H]-	247.45	30932474
DeepCCS	[M-2H]-	280.893	30932474
DeepCCS	[M+Na]+	255.123	30932474
AllCCS	[M+H]+	281.1	32859911
AllCCS	[M+H-H2O]+	281.7	32859911
AllCCS	[M+NH4]+	280.5	32859911
AllCCS	[M+Na]+	280.3	32859911
AllCCS	[M-H]-	285.5	32859911
AllCCS	[M+Na-2H]-	291.2	32859911
AllCCS	[M+HCOO]-	297.4	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.	5.13 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0915 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	481.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2009.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	153.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	138.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	447.5 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	506.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1027.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	836.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	504.0 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	803.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	491.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.3 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	196.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 10V, Positive-QTOF	splash10-000i-1912101103-9e38ed7a872e75112690	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 20V, Positive-QTOF	splash10-000i-0921400000-ea93323078e5b7e08aca	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-a399286896bd76347b74	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 10V, Negative-QTOF	splash10-00o0-2911021304-347ba2421dfc11f6f91f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 20V, Negative-QTOF	splash10-001i-3901100001-70994810e3fa0d86bbf0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-8ece2c5e19e37f18977e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 10V, Positive-QTOF	splash10-01ot-0100000019-7b05559d096cc4a533f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 20V, Positive-QTOF	splash10-002r-0500000079-c1145bbacd095110243a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 40V, Positive-QTOF	splash10-0a4i-0102900000-ae971327516f5de83a3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 10V, Negative-QTOF	splash10-03di-0000000009-8fd23c0e6aa47427c342	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 20V, Negative-QTOF	splash10-03fu-3200101219-23e543aaa0a020c0d90f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxydodec-cis-6-enoyl-CoA 40V, Negative-QTOF	splash10-016v-4202501719-7d992abb1d066cd25b5f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB029086

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

76043724

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE2420

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (3S)-3-Hydroxydodec-cis-6-enoyl-CoA (HMDB0012476)

MOL for HMDB0012476 ((3S)-3-Hydroxydodec-cis-6-enoyl-CoA)

3D MOL for HMDB0012476 ((3S)-3-Hydroxydodec-cis-6-enoyl-CoA)

3D SDF for HMDB0012476 ((3S)-3-Hydroxydodec-cis-6-enoyl-CoA)

3D-SDF for HMDB0012476 ((3S)-3-Hydroxydodec-cis-6-enoyl-CoA)

PDB for HMDB0012476 ((3S)-3-Hydroxydodec-cis-6-enoyl-CoA)

3D PDB for HMDB0012476 ((3S)-3-Hydroxydodec-cis-6-enoyl-CoA)

SMILES for HMDB0012476 ((3S)-3-Hydroxydodec-cis-6-enoyl-CoA)

INCHI for HMDB0012476 ((3S)-3-Hydroxydodec-cis-6-enoyl-CoA)

Structure for HMDB0012476 ((3S)-3-Hydroxydodec-cis-6-enoyl-CoA)

3D Structure for HMDB0012476 ((3S)-3-Hydroxydodec-cis-6-enoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra