Hmdb loader

Showing metabocard for Arachisprenol 12 (HMDB0031940)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:42 UTC
Update Date2022-03-07 02:53:11 UTC
HMDB IDHMDB0031940
Secondary Accession Numbers
  • HMDB31940
Metabolite Identification
Common NameArachisprenol 12
DescriptionArachisprenol 12 belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. Based on a literature review a small amount of articles have been published on Arachisprenol 12.
Structure
Data?1563862195
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031940 (Arachisprenol 12)


  Mrv0541 05061306142D          

 61 60  0  0  0  0            999 V2000
  -27.6375  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1625  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6875   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.9875  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4000  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1625  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6875  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4500  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.2250  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2750  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8000   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 24  1  0  0  0  0
 48 47  1  0  0  0  0
 49  1  1  0  0  0  0
 49  2  1  0  0  0  0
 49 25  2  0  0  0  0
 50  3  1  0  0  0  0
 50 26  1  0  0  0  0
 50 27  2  0  0  0  0
 51  4  1  0  0  0  0
 51 28  1  0  0  0  0
 51 29  2  0  0  0  0
 52  5  1  0  0  0  0
 52 30  1  0  0  0  0
 52 31  2  0  0  0  0
 53  6  1  0  0  0  0
 53 32  1  0  0  0  0
 53 33  2  0  0  0  0
 54  7  1  0  0  0  0
 54 34  1  0  0  0  0
 54 35  2  0  0  0  0
 55  8  1  0  0  0  0
 55 36  1  0  0  0  0
 55 37  2  0  0  0  0
 56  9  1  0  0  0  0
 56 38  1  0  0  0  0
 56 39  2  0  0  0  0
 57 10  1  0  0  0  0
 57 40  1  0  0  0  0
 57 41  2  0  0  0  0
 58 11  1  0  0  0  0
 58 42  1  0  0  0  0
 58 43  2  0  0  0  0
 59 12  1  0  0  0  0
 59 44  1  0  0  0  0
 59 45  2  0  0  0  0
 60 13  1  0  0  0  0
 60 46  1  0  0  0  0
 60 47  2  0  0  0  0
 61 48  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031940 (Arachisprenol 12)

HMDB0031940
     RDKit          3D
Arachisprenol 12
159158  0  0  0  0  0  0  0  0999 V2000
   17.2970    4.4525   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4929    2.9272   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7401    2.4285   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5375    2.2851   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999    1.5872   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4936    0.0965   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4846   -0.4600   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4774   -1.9494   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    0.2808    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4740   -0.1330    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    0.5541    2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0210    0.1207    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160   -1.3063    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2014    0.9957    1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    0.4495    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7364    1.3684    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.6578    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235   -0.5155    1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    1.0825    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    0.2679   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385   -1.0394   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -1.8951   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -1.5612   -2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -2.9938   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -3.9491   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -3.9368    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -2.6893    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.4038    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -2.8640    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.9287   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.4534    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    0.0941   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.1875   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.8119    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    1.2205   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    0.7717    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    0.9707   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327    0.1593   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627    1.7447   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079    1.7216   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7224    1.1724   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -0.1021   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1649   -0.1604    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1524   -1.2188   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7412   -1.4760   -2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1998   -1.9375   -2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3561   -3.0821   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5589   -4.3356   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1828   -3.0031   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9687   -1.8235    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6870   -1.0974    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5980    0.1091    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4302    0.9745    2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5050    0.4347    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4282    1.5971    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8664    1.1371    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8215    2.2487    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2730    1.9268    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4459    3.5106    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3923    4.6602    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0962    5.3679   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9471    4.8805    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2155    4.6304   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5521    4.8273   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6681    1.3046    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9260    2.8871    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5630    2.6582   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2744    1.0974   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3877    1.9113   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486    1.8808   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6581   -0.3412   -2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4352   -0.3331   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5269   -2.3478    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522   -2.3074   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3532   -2.3377   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4341    1.3870    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3820    0.2096    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3789   -1.1964    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5136    1.6241    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4194    0.1677    3.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4672   -1.8823    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054   -1.7096    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7448   -1.4192    3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5080    2.0248    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7336   -0.5810    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0262    0.4142    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318    2.2925    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    1.6089    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003   -0.1607    2.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649   -0.7789    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319   -1.3527    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043    1.9498   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    0.8302   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    0.2067    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716   -1.5621   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570   -0.8295   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996   -2.0641   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -0.4420   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -1.8693   -3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -3.1630    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -3.9756   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -4.9745   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -3.9664    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -4.8243    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.6861   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.5751    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -0.9190    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -3.9523   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -2.0917   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -2.2285    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.0663    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -0.0429   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -0.6795   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -0.8430   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.7678   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    1.0653    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.8507   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    2.3475   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.3068    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    1.3511    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    0.7821   -2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603   -0.4382   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374   -0.5907   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350    2.3505    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9738    1.3555   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817    2.8351   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4642    1.1678   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1875    1.9221   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -0.6459    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -0.7546    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2394    0.8526    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0836   -2.1314   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1736   -2.2734   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7501   -0.6142   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8808   -1.1122   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3730   -2.3681   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6446   -4.3695   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2508   -4.3378   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1315   -5.2501   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2264   -3.9008    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0533   -2.1906    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0395   -1.0847   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6382   -0.8069    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8979   -1.6972    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8126    0.4493    3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8441    1.8832    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4044    1.2562    3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6469   -0.2131   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2806    2.1477   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2030    2.3062    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0085    0.4183   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0163    0.5518    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7183    2.1625    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4494    0.8308    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8129    2.4434   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3787    3.7084    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4447    4.3311    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2464    5.3549    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1234    5.6194   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 60 61  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  8 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
 10 77  1  0
 10 78  1  0
 11 79  1  0
 11 80  1  0
 13 81  1  0
 13 82  1  0
 13 83  1  0
 14 84  1  0
 15 85  1  0
 15 86  1  0
 16 87  1  0
 16 88  1  0
 18 89  1  0
 18 90  1  0
 18 91  1  0
 19 92  1  0
 20 93  1  0
 20 94  1  0
 21 95  1  0
 21 96  1  0
 23 97  1  0
 23 98  1  0
 23 99  1  0
 24100  1  0
 25101  1  0
 25102  1  0
 26103  1  0
 26104  1  0
 28105  1  0
 28106  1  0
 28107  1  0
 29108  1  0
 30109  1  0
 30110  1  0
 31111  1  0
 31112  1  0
 33113  1  0
 33114  1  0
 33115  1  0
 34116  1  0
 35117  1  0
 35118  1  0
 36119  1  0
 36120  1  0
 38121  1  0
 38122  1  0
 38123  1  0
 39124  1  0
 40125  1  0
 40126  1  0
 41127  1  0
 41128  1  0
 43129  1  0
 43130  1  0
 43131  1  0
 44132  1  0
 45133  1  0
 45134  1  0
 46135  1  0
 46136  1  0
 48137  1  0
 48138  1  0
 48139  1  0
 49140  1  0
 50141  1  0
 50142  1  0
 51143  1  0
 51144  1  0
 53145  1  0
 53146  1  0
 53147  1  0
 54148  1  0
 55149  1  0
 55150  1  0
 56151  1  0
 56152  1  0
 58153  1  0
 58154  1  0
 58155  1  0
 59156  1  0
 60157  1  0
 60158  1  0
 61159  1  0
M  END
Download

3D SDF for HMDB0031940 (Arachisprenol 12)


  Mrv0541 05061306142D          

 61 60  0  0  0  0            999 V2000
  -27.6375  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.6375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1625  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6875   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.9875  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4000  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1625  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6875  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4500  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.2250  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2750  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8000   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 24  1  0  0  0  0
 48 47  1  0  0  0  0
 49  1  1  0  0  0  0
 49  2  1  0  0  0  0
 49 25  2  0  0  0  0
 50  3  1  0  0  0  0
 50 26  1  0  0  0  0
 50 27  2  0  0  0  0
 51  4  1  0  0  0  0
 51 28  1  0  0  0  0
 51 29  2  0  0  0  0
 52  5  1  0  0  0  0
 52 30  1  0  0  0  0
 52 31  2  0  0  0  0
 53  6  1  0  0  0  0
 53 32  1  0  0  0  0
 53 33  2  0  0  0  0
 54  7  1  0  0  0  0
 54 34  1  0  0  0  0
 54 35  2  0  0  0  0
 55  8  1  0  0  0  0
 55 36  1  0  0  0  0
 55 37  2  0  0  0  0
 56  9  1  0  0  0  0
 56 38  1  0  0  0  0
 56 39  2  0  0  0  0
 57 10  1  0  0  0  0
 57 40  1  0  0  0  0
 57 41  2  0  0  0  0
 58 11  1  0  0  0  0
 58 42  1  0  0  0  0
 58 43  2  0  0  0  0
 59 12  1  0  0  0  0
 59 44  1  0  0  0  0
 59 45  2  0  0  0  0
 60 13  1  0  0  0  0
 60 46  1  0  0  0  0
 60 47  2  0  0  0  0
 61 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031940

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41-,58-43-,59-45+,60-47+

> <INCHI_KEY>
BDMCAOBQLHJGBE-IMJPMKAYSA-N

> <FORMULA>
C60H98O

> <MOLECULAR_WEIGHT>
835.4195

> <EXACT_MASS>
834.761767758

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
111.16320206278445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,10Z,14Z,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
19.099526046

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
289.2081000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10Z,14Z,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031940 (Arachisprenol 12)

HMDB0031940
     RDKit          3D
Arachisprenol 12
159158  0  0  0  0  0  0  0  0999 V2000
   17.2970    4.4525   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4929    2.9272   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7401    2.4285   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5375    2.2851   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999    1.5872   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4936    0.0965   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4846   -0.4600   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4774   -1.9494   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    0.2808    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4740   -0.1330    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    0.5541    2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0210    0.1207    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160   -1.3063    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2014    0.9957    1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    0.4495    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7364    1.3684    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.6578    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235   -0.5155    1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    1.0825    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    0.2679   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385   -1.0394   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -1.8951   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -1.5612   -2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -2.9938   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -3.9491   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -3.9368    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -2.6893    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.4038    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -2.8640    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.9287   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.4534    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    0.0941   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.1875   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.8119    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    1.2205   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    0.7717    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    0.9707   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327    0.1593   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627    1.7447   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079    1.7216   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7224    1.1724   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -0.1021   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1649   -0.1604    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1524   -1.2188   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7412   -1.4760   -2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1998   -1.9375   -2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3561   -3.0821   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5589   -4.3356   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1828   -3.0031   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9687   -1.8235    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6870   -1.0974    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5980    0.1091    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4302    0.9745    2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5050    0.4347    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4282    1.5971    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8664    1.1371    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8215    2.2487    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2730    1.9268    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4459    3.5106    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3923    4.6602    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0962    5.3679   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9471    4.8805    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2155    4.6304   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5521    4.8273   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6681    1.3046    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9260    2.8871    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5630    2.6582   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2744    1.0974   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3877    1.9113   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486    1.8808   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6581   -0.3412   -2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4352   -0.3331   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5269   -2.3478    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522   -2.3074   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3532   -2.3377   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4341    1.3870    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3820    0.2096    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3789   -1.1964    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5136    1.6241    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4194    0.1677    3.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4672   -1.8823    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054   -1.7096    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7448   -1.4192    3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5080    2.0248    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7336   -0.5810    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0262    0.4142    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318    2.2925    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    1.6089    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003   -0.1607    2.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649   -0.7789    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319   -1.3527    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043    1.9498   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    0.8302   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    0.2067    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716   -1.5621   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570   -0.8295   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996   -2.0641   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -0.4420   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -1.8693   -3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -3.1630    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -3.9756   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -4.9745   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -3.9664    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -4.8243    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.6861   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.5751    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -0.9190    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -3.9523   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -2.0917   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -2.2285    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.0663    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -0.0429   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -0.6795   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -0.8430   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.7678   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    1.0653    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.8507   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    2.3475   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.3068    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    1.3511    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    0.7821   -2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603   -0.4382   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374   -0.5907   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350    2.3505    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9738    1.3555   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817    2.8351   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4642    1.1678   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1875    1.9221   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -0.6459    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -0.7546    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2394    0.8526    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0836   -2.1314   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1736   -2.2734   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7501   -0.6142   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8808   -1.1122   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3730   -2.3681   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6446   -4.3695   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2508   -4.3378   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1315   -5.2501   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2264   -3.9008    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0533   -2.1906    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0395   -1.0847   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6382   -0.8069    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8979   -1.6972    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8126    0.4493    3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8441    1.8832    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4044    1.2562    3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6469   -0.2131   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2806    2.1477   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2030    2.3062    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0085    0.4183   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0163    0.5518    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7183    2.1625    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4494    0.8308    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8129    2.4434   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3787    3.7084    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4447    4.3311    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2464    5.3549    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1234    5.6194   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 60 61  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  8 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
 10 77  1  0
 10 78  1  0
 11 79  1  0
 11 80  1  0
 13 81  1  0
 13 82  1  0
 13 83  1  0
 14 84  1  0
 15 85  1  0
 15 86  1  0
 16 87  1  0
 16 88  1  0
 18 89  1  0
 18 90  1  0
 18 91  1  0
 19 92  1  0
 20 93  1  0
 20 94  1  0
 21 95  1  0
 21 96  1  0
 23 97  1  0
 23 98  1  0
 23 99  1  0
 24100  1  0
 25101  1  0
 25102  1  0
 26103  1  0
 26104  1  0
 28105  1  0
 28106  1  0
 28107  1  0
 29108  1  0
 30109  1  0
 30110  1  0
 31111  1  0
 31112  1  0
 33113  1  0
 33114  1  0
 33115  1  0
 34116  1  0
 35117  1  0
 35118  1  0
 36119  1  0
 36120  1  0
 38121  1  0
 38122  1  0
 38123  1  0
 39124  1  0
 40125  1  0
 40126  1  0
 41127  1  0
 41128  1  0
 43129  1  0
 43130  1  0
 43131  1  0
 44132  1  0
 45133  1  0
 45134  1  0
 46135  1  0
 46136  1  0
 48137  1  0
 48138  1  0
 48139  1  0
 49140  1  0
 50141  1  0
 50142  1  0
 51143  1  0
 51144  1  0
 53145  1  0
 53146  1  0
 53147  1  0
 54148  1  0
 55149  1  0
 55150  1  0
 56151  1  0
 56152  1  0
 58153  1  0
 58154  1  0
 58155  1  0
 59156  1  0
 60157  1  0
 60158  1  0
 61159  1  0
M  END
Download

PDB for HMDB0031940 (Arachisprenol 12)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -51.590 -25.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -51.590 -22.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -46.970 -20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -42.350 -17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -37.730 -14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.110 -12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -28.490  -9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -23.870  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.250  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.630  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -48.510 -22.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -43.890 -20.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -39.270 -17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -34.650 -14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -30.030 -12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -25.410  -9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -20.790  -6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.170  -4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.550  -4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -49.280 -24.006   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -46.970 -22.673   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -44.660 -21.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -42.350 -20.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -40.040 -18.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -37.730 -17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -35.420 -16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -33.110 -14.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -30.800 -13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -28.490 -12.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -26.180 -10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -23.870  -9.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -21.560  -8.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -19.250  -6.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.940  -5.335   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.630  -4.001   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.320  -2.667   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -50.820 -24.006   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -46.200 -21.339   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -41.580 -18.672   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -36.960 -16.004   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -32.340 -13.337   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -27.720 -10.669   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -23.100  -8.002   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -18.480  -5.335   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -13.860  -2.667   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
CONECT    1   49                                                            
CONECT    2   49                                                            
CONECT    3   50                                                            
CONECT    4   51                                                            
CONECT    5   52                                                            
CONECT    6   53                                                            
CONECT    7   54                                                            
CONECT    8   55                                                            
CONECT    9   56                                                            
CONECT   10   57                                                            
CONECT   11   58                                                            
CONECT   12   59                                                            
CONECT   13   60                                                            
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   43   44                                                       
CONECT   24   45   46                                                       
CONECT   25   14   49                                                       
CONECT   26   14   50                                                       
CONECT   27   15   50                                                       
CONECT   28   15   51                                                       
CONECT   29   16   51                                                       
CONECT   30   16   52                                                       
CONECT   31   17   52                                                       
CONECT   32   17   53                                                       
CONECT   33   18   53                                                       
CONECT   34   18   54                                                       
CONECT   35   19   54                                                       
CONECT   36   19   55                                                       
CONECT   37   20   55                                                       
CONECT   38   20   56                                                       
CONECT   39   21   56                                                       
CONECT   40   21   57                                                       
CONECT   41   22   57                                                       
CONECT   42   22   58                                                       
CONECT   43   23   58                                                       
CONECT   44   23   59                                                       
CONECT   45   24   59                                                       
CONECT   46   24   60                                                       
CONECT   47   48   60                                                       
CONECT   48   47   61                                                       
CONECT   49    1    2   25                                                  
CONECT   50    3   26   27                                                  
CONECT   51    4   28   29                                                  
CONECT   52    5   30   31                                                  
CONECT   53    6   32   33                                                  
CONECT   54    7   34   35                                                  
CONECT   55    8   36   37                                                  
CONECT   56    9   38   39                                                  
CONECT   57   10   40   41                                                  
CONECT   58   11   42   43                                                  
CONECT   59   12   44   45                                                  
CONECT   60   13   46   47                                                  
CONECT   61   48                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END
Download

3D PDB for HMDB0031940 (Arachisprenol 12)

COMPND    HMDB0031940
HETATM    1  C1  UNL     1      17.297   4.453  -0.607  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.493   2.927  -0.662  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.740   2.429  -0.076  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.538   2.285  -1.223  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.500   1.587  -1.832  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.494   0.096  -1.792  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.485  -0.460  -0.377  1.00  0.00           C  
HETATM    8  C8  UNL     1      15.477  -1.949  -0.267  1.00  0.00           C  
HETATM    9  C9  UNL     1      15.477   0.281   0.671  1.00  0.00           C  
HETATM   10  C10 UNL     1      15.474  -0.133   2.073  1.00  0.00           C  
HETATM   11  C11 UNL     1      14.314   0.554   2.820  1.00  0.00           C  
HETATM   12  C12 UNL     1      13.021   0.121   2.279  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.616  -1.306   2.421  1.00  0.00           C  
HETATM   14  C14 UNL     1      12.201   0.996   1.660  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.930   0.450   1.166  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.736   1.368   1.422  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.483   0.658   1.013  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.123  -0.516   1.853  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.764   1.082   0.017  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.519   0.268  -0.295  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.939  -1.039  -0.861  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.728  -1.895  -1.153  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.769  -1.561  -2.219  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.557  -2.994  -0.424  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.472  -3.949  -0.554  1.00  0.00           C  
HETATM   26  C26 UNL     1       3.389  -3.937   0.472  1.00  0.00           C  
HETATM   27  C27 UNL     1       2.534  -2.689   0.425  1.00  0.00           C  
HETATM   28  C28 UNL     1       3.135  -1.404   0.788  1.00  0.00           C  
HETATM   29  C29 UNL     1       1.283  -2.864   0.116  1.00  0.00           C  
HETATM   30  C30 UNL     1       0.213  -1.929  -0.032  1.00  0.00           C  
HETATM   31  C31 UNL     1       0.367  -0.453   0.102  1.00  0.00           C  
HETATM   32  C32 UNL     1      -0.965   0.094  -0.355  1.00  0.00           C  
HETATM   33  C33 UNL     1      -1.311  -0.188  -1.786  1.00  0.00           C  
HETATM   34  C34 UNL     1      -1.803   0.812   0.368  1.00  0.00           C  
HETATM   35  C35 UNL     1      -3.053   1.221  -0.310  1.00  0.00           C  
HETATM   36  C36 UNL     1      -4.324   0.772   0.438  1.00  0.00           C  
HETATM   37  C37 UNL     1      -5.427   0.971  -0.514  1.00  0.00           C  
HETATM   38  C38 UNL     1      -5.333   0.159  -1.783  1.00  0.00           C  
HETATM   39  C39 UNL     1      -6.463   1.745  -0.367  1.00  0.00           C  
HETATM   40  C40 UNL     1      -7.408   1.722  -1.529  1.00  0.00           C  
HETATM   41  C41 UNL     1      -8.722   1.172  -1.141  1.00  0.00           C  
HETATM   42  C42 UNL     1      -8.703  -0.102  -0.422  1.00  0.00           C  
HETATM   43  C43 UNL     1      -8.165  -0.160   1.004  1.00  0.00           C  
HETATM   44  C44 UNL     1      -9.152  -1.219  -0.917  1.00  0.00           C  
HETATM   45  C45 UNL     1      -9.741  -1.476  -2.223  1.00  0.00           C  
HETATM   46  C46 UNL     1     -11.200  -1.938  -2.148  1.00  0.00           C  
HETATM   47  C47 UNL     1     -11.356  -3.082  -1.248  1.00  0.00           C  
HETATM   48  C48 UNL     1     -10.559  -4.336  -1.513  1.00  0.00           C  
HETATM   49  C49 UNL     1     -12.183  -3.003  -0.211  1.00  0.00           C  
HETATM   50  C50 UNL     1     -12.969  -1.823   0.095  1.00  0.00           C  
HETATM   51  C51 UNL     1     -12.687  -1.097   1.372  1.00  0.00           C  
HETATM   52  C52 UNL     1     -13.598   0.109   1.502  1.00  0.00           C  
HETATM   53  C53 UNL     1     -13.430   0.974   2.701  1.00  0.00           C  
HETATM   54  C54 UNL     1     -14.505   0.435   0.632  1.00  0.00           C  
HETATM   55  C55 UNL     1     -15.428   1.597   0.681  1.00  0.00           C  
HETATM   56  C56 UNL     1     -16.866   1.137   0.675  1.00  0.00           C  
HETATM   57  C57 UNL     1     -17.822   2.249   0.662  1.00  0.00           C  
HETATM   58  C58 UNL     1     -19.273   1.927   0.652  1.00  0.00           C  
HETATM   59  C59 UNL     1     -17.446   3.511   0.651  1.00  0.00           C  
HETATM   60  C60 UNL     1     -18.392   4.660   0.638  1.00  0.00           C  
HETATM   61  O1  UNL     1     -18.096   5.368  -0.551  1.00  0.00           O  
HETATM   62  H1  UNL     1      17.947   4.880   0.166  1.00  0.00           H  
HETATM   63  H2  UNL     1      16.216   4.630  -0.461  1.00  0.00           H  
HETATM   64  H3  UNL     1      17.552   4.827  -1.612  1.00  0.00           H  
HETATM   65  H4  UNL     1      18.668   1.305   0.017  1.00  0.00           H  
HETATM   66  H5  UNL     1      18.926   2.887   0.917  1.00  0.00           H  
HETATM   67  H6  UNL     1      19.563   2.658  -0.782  1.00  0.00           H  
HETATM   68  H7  UNL     1      17.274   1.097  -0.960  1.00  0.00           H  
HETATM   69  H8  UNL     1      15.388   1.911  -2.945  1.00  0.00           H  
HETATM   70  H9  UNL     1      14.449   1.881  -1.416  1.00  0.00           H  
HETATM   71  H10 UNL     1      14.658  -0.341  -2.368  1.00  0.00           H  
HETATM   72  H11 UNL     1      16.435  -0.333  -2.243  1.00  0.00           H  
HETATM   73  H12 UNL     1      15.527  -2.348   0.727  1.00  0.00           H  
HETATM   74  H13 UNL     1      14.552  -2.307  -0.775  1.00  0.00           H  
HETATM   75  H14 UNL     1      16.353  -2.338  -0.839  1.00  0.00           H  
HETATM   76  H15 UNL     1      15.434   1.387   0.536  1.00  0.00           H  
HETATM   77  H16 UNL     1      16.382   0.210   2.625  1.00  0.00           H  
HETATM   78  H17 UNL     1      15.379  -1.196   2.273  1.00  0.00           H  
HETATM   79  H18 UNL     1      14.514   1.624   2.741  1.00  0.00           H  
HETATM   80  H19 UNL     1      14.419   0.168   3.870  1.00  0.00           H  
HETATM   81  H20 UNL     1      13.467  -1.882   2.869  1.00  0.00           H  
HETATM   82  H21 UNL     1      12.405  -1.710   1.423  1.00  0.00           H  
HETATM   83  H22 UNL     1      11.745  -1.419   3.081  1.00  0.00           H  
HETATM   84  H23 UNL     1      12.508   2.025   1.560  1.00  0.00           H  
HETATM   85  H24 UNL     1      10.734  -0.581   1.488  1.00  0.00           H  
HETATM   86  H25 UNL     1      11.026   0.414   0.038  1.00  0.00           H  
HETATM   87  H26 UNL     1       9.832   2.293   0.838  1.00  0.00           H  
HETATM   88  H27 UNL     1       9.768   1.609   2.493  1.00  0.00           H  
HETATM   89  H28 UNL     1       8.300  -0.161   2.922  1.00  0.00           H  
HETATM   90  H29 UNL     1       7.065  -0.779   1.835  1.00  0.00           H  
HETATM   91  H30 UNL     1       8.832  -1.353   1.744  1.00  0.00           H  
HETATM   92  H31 UNL     1       8.004   1.950  -0.570  1.00  0.00           H  
HETATM   93  H32 UNL     1       5.935   0.830  -1.074  1.00  0.00           H  
HETATM   94  H33 UNL     1       5.847   0.207   0.573  1.00  0.00           H  
HETATM   95  H34 UNL     1       7.672  -1.562  -0.270  1.00  0.00           H  
HETATM   96  H35 UNL     1       7.357  -0.830  -1.896  1.00  0.00           H  
HETATM   97  H36 UNL     1       3.800  -2.064  -2.136  1.00  0.00           H  
HETATM   98  H37 UNL     1       4.655  -0.442  -2.197  1.00  0.00           H  
HETATM   99  H38 UNL     1       5.235  -1.869  -3.196  1.00  0.00           H  
HETATM  100  H39 UNL     1       6.344  -3.163   0.363  1.00  0.00           H  
HETATM  101  H40 UNL     1       4.043  -3.976  -1.604  1.00  0.00           H  
HETATM  102  H41 UNL     1       4.943  -4.974  -0.475  1.00  0.00           H  
HETATM  103  H42 UNL     1       3.912  -3.966   1.473  1.00  0.00           H  
HETATM  104  H43 UNL     1       2.753  -4.824   0.464  1.00  0.00           H  
HETATM  105  H44 UNL     1       3.257  -0.686  -0.026  1.00  0.00           H  
HETATM  106  H45 UNL     1       4.179  -1.575   1.195  1.00  0.00           H  
HETATM  107  H46 UNL     1       2.624  -0.919   1.660  1.00  0.00           H  
HETATM  108  H47 UNL     1       0.981  -3.952  -0.077  1.00  0.00           H  
HETATM  109  H48 UNL     1      -0.312  -2.092  -1.047  1.00  0.00           H  
HETATM  110  H49 UNL     1      -0.683  -2.228   0.655  1.00  0.00           H  
HETATM  111  H50 UNL     1       0.569  -0.066   1.101  1.00  0.00           H  
HETATM  112  H51 UNL     1       1.111  -0.043  -0.604  1.00  0.00           H  
HETATM  113  H52 UNL     1      -0.460  -0.679  -2.339  1.00  0.00           H  
HETATM  114  H53 UNL     1      -2.170  -0.843  -1.838  1.00  0.00           H  
HETATM  115  H54 UNL     1      -1.515   0.768  -2.321  1.00  0.00           H  
HETATM  116  H55 UNL     1      -1.565   1.065   1.371  1.00  0.00           H  
HETATM  117  H56 UNL     1      -3.155   0.851  -1.321  1.00  0.00           H  
HETATM  118  H57 UNL     1      -3.066   2.348  -0.300  1.00  0.00           H  
HETATM  119  H58 UNL     1      -4.242  -0.307   0.660  1.00  0.00           H  
HETATM  120  H59 UNL     1      -4.449   1.351   1.366  1.00  0.00           H  
HETATM  121  H60 UNL     1      -5.052   0.782  -2.652  1.00  0.00           H  
HETATM  122  H61 UNL     1      -6.260  -0.438  -1.947  1.00  0.00           H  
HETATM  123  H62 UNL     1      -4.537  -0.591  -1.640  1.00  0.00           H  
HETATM  124  H63 UNL     1      -6.635   2.350   0.499  1.00  0.00           H  
HETATM  125  H64 UNL     1      -6.974   1.355  -2.458  1.00  0.00           H  
HETATM  126  H65 UNL     1      -7.582   2.835  -1.735  1.00  0.00           H  
HETATM  127  H66 UNL     1      -9.464   1.168  -1.994  1.00  0.00           H  
HETATM  128  H67 UNL     1      -9.188   1.922  -0.426  1.00  0.00           H  
HETATM  129  H68 UNL     1      -7.198  -0.646   1.069  1.00  0.00           H  
HETATM  130  H69 UNL     1      -8.949  -0.755   1.556  1.00  0.00           H  
HETATM  131  H70 UNL     1      -8.239   0.853   1.410  1.00  0.00           H  
HETATM  132  H71 UNL     1      -9.084  -2.131  -0.259  1.00  0.00           H  
HETATM  133  H72 UNL     1      -9.174  -2.273  -2.797  1.00  0.00           H  
HETATM  134  H73 UNL     1      -9.750  -0.614  -2.910  1.00  0.00           H  
HETATM  135  H74 UNL     1     -11.881  -1.112  -2.084  1.00  0.00           H  
HETATM  136  H75 UNL     1     -11.373  -2.368  -3.198  1.00  0.00           H  
HETATM  137  H76 UNL     1      -9.645  -4.370  -0.899  1.00  0.00           H  
HETATM  138  H77 UNL     1     -10.251  -4.338  -2.578  1.00  0.00           H  
HETATM  139  H78 UNL     1     -11.131  -5.250  -1.319  1.00  0.00           H  
HETATM  140  H79 UNL     1     -12.226  -3.901   0.409  1.00  0.00           H  
HETATM  141  H80 UNL     1     -14.053  -2.191   0.211  1.00  0.00           H  
HETATM  142  H81 UNL     1     -13.040  -1.085  -0.699  1.00  0.00           H  
HETATM  143  H82 UNL     1     -11.638  -0.807   1.427  1.00  0.00           H  
HETATM  144  H83 UNL     1     -12.898  -1.697   2.292  1.00  0.00           H  
HETATM  145  H84 UNL     1     -12.813   0.449   3.460  1.00  0.00           H  
HETATM  146  H85 UNL     1     -12.844   1.883   2.400  1.00  0.00           H  
HETATM  147  H86 UNL     1     -14.404   1.256   3.172  1.00  0.00           H  
HETATM  148  H87 UNL     1     -14.647  -0.213  -0.250  1.00  0.00           H  
HETATM  149  H88 UNL     1     -15.281   2.148  -0.300  1.00  0.00           H  
HETATM  150  H89 UNL     1     -15.203   2.306   1.475  1.00  0.00           H  
HETATM  151  H90 UNL     1     -17.009   0.418  -0.165  1.00  0.00           H  
HETATM  152  H91 UNL     1     -17.016   0.552   1.608  1.00  0.00           H  
HETATM  153  H92 UNL     1     -19.718   2.163   1.640  1.00  0.00           H  
HETATM  154  H93 UNL     1     -19.449   0.831   0.474  1.00  0.00           H  
HETATM  155  H94 UNL     1     -19.813   2.443  -0.159  1.00  0.00           H  
HETATM  156  H95 UNL     1     -16.379   3.708   0.649  1.00  0.00           H  
HETATM  157  H96 UNL     1     -19.445   4.331   0.542  1.00  0.00           H  
HETATM  158  H97 UNL     1     -18.246   5.355   1.457  1.00  0.00           H  
HETATM  159  H98 UNL     1     -17.123   5.619  -0.469  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    4    4
CONECT    3   65   66   67
CONECT    4    5   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8    9    9
CONECT    8   73   74   75
CONECT    9   10   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   14   14
CONECT   13   81   82   83
CONECT   14   15   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   19   19
CONECT   18   89   90   91
CONECT   19   20   92
CONECT   20   21   93   94
CONECT   21   22   95   96
CONECT   22   23   24   24
CONECT   23   97   98   99
CONECT   24   25  100
CONECT   25   26  101  102
CONECT   26   27  103  104
CONECT   27   28   29   29
CONECT   28  105  106  107
CONECT   29   30  108
CONECT   30   31  109  110
CONECT   31   32  111  112
CONECT   32   33   34   34
CONECT   33  113  114  115
CONECT   34   35  116
CONECT   35   36  117  118
CONECT   36   37  119  120
CONECT   37   38   39   39
CONECT   38  121  122  123
CONECT   39   40  124
CONECT   40   41  125  126
CONECT   41   42  127  128
CONECT   42   43   44   44
CONECT   43  129  130  131
CONECT   44   45  132
CONECT   45   46  133  134
CONECT   46   47  135  136
CONECT   47   48   49   49
CONECT   48  137  138  139
CONECT   49   50  140
CONECT   50   51  141  142
CONECT   51   52  143  144
CONECT   52   53   54   54
CONECT   53  145  146  147
CONECT   54   55  148
CONECT   55   56  149  150
CONECT   56   57  151  152
CONECT   57   58   59   59
CONECT   58  153  154  155
CONECT   59   60  156
CONECT   60   61  157  158
CONECT   61  159
END
Download

SMILES for HMDB0031940 (Arachisprenol 12)

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO
Download

INCHI for HMDB0031940 (Arachisprenol 12)

InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41-,58-43-,59-45+,60-47+
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC60H98O
Average Molecular Weight835.4195
Monoisotopic Molecular Weight834.761767758
IUPAC Name(2E,6E,10Z,14Z,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol
Traditional Name(2E,6E,10Z,14Z,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO
InChI Identifier
InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41-,58-43-,59-45+,60-47+
InChI KeyBDMCAOBQLHJGBE-IMJPMKAYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenols
Direct ParentPolyprenols
Alternative Parents
Substituents
  • Polyterpenoid
  • Bactoprenol
  • Polyprenol skeleton
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00024 g/LALOGPS
logP9.82ALOGPS
logP19.1ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)16.33ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity289.21 m³·mol⁻¹ChemAxon
Polarizability111.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+312.66230932474
DeepCCS[M-H]-310.76630932474
DeepCCS[M-2H]-344.73530932474
DeepCCS[M+Na]+318.60730932474
AllCCS[M+H]+282.032859911
AllCCS[M+H-H2O]+281.532859911
AllCCS[M+NH4]+282.532859911
AllCCS[M+Na]+282.732859911
AllCCS[M-H]-247.232859911
AllCCS[M+Na-2H]-247.932859911
AllCCS[M+HCOO]-248.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.83 minutes32390414
Predicted by Siyang on May 30, 202254.0242 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.36 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid78.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid7987.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1344.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid630.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid634.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid375.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2115.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1979.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)152.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4948.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1759.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2350.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1832.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid961.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate296.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1378.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Arachisprenol 12CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO5116.6Standard polar33892256
Arachisprenol 12CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO5280.2Standard non polar33892256
Arachisprenol 12CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO5646.2Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 10V, Positive-QTOFsplash10-014r-0101010390-71b2b73ac7d43d1e00f62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 20V, Positive-QTOFsplash10-014i-0324564790-7fab60f8d6ea1c60c2932016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 40V, Positive-QTOFsplash10-0gbi-4977154740-29bed92879fb8521e6382016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 10V, Negative-QTOFsplash10-001i-0000000090-c5f28b2cbcc64852a7a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 20V, Negative-QTOFsplash10-0ue9-0000000090-9c908b92993bce82976e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 40V, Negative-QTOFsplash10-014i-3111111690-80a84cc02dd620c002ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 10V, Positive-QTOFsplash10-00kr-1200001690-7986e1751566bb0f1c322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 20V, Positive-QTOFsplash10-00bc-1001012900-48129bd071726e7647c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 40V, Positive-QTOFsplash10-0f79-2016492400-d7af2e619cd1f53a9c0b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 10V, Negative-QTOFsplash10-001i-0000000090-d27b48df06bbde448ff42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 20V, Negative-QTOFsplash10-001i-0000000290-23c9b69d2f2970419a352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arachisprenol 12 40V, Negative-QTOFsplash10-014i-1700003920-f239faad2b2f2cfe4f802021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008628
KNApSAcK IDC00055184
Chemspider ID30776923
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751220
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.