Hmdb loader

Showing metabocard for Sorbitan trioleate (HMDB0029889)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:16 UTC
Update Date2022-03-07 02:52:20 UTC
HMDB IDHMDB0029889
Secondary Accession Numbers
  • HMDB29889
Metabolite Identification
Common NameSorbitan trioleate
DescriptionSorbitan trioleate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on Sorbitan trioleate.
Structure
Data?1563861906
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029889 (Sorbitan trioleate)


  Mrv0541 05061304532D          

 68 68  0  0  0  0            999 V2000
    0.0557   -2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3891   -3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602   14.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5657   -3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   13.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1998   -2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   12.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3765   -2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   11.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0106   -2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   11.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1873   -2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924   10.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8214   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023    9.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9981   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    9.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6322   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008    8.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8089   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4429    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    7.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6196    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2537    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0978    6.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4304    1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    6.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0645    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0964    5.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8440    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2412    1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3005    5.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3013    2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8753    2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0949    4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3035    5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640    5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8627    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0520    2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2991    4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6836    4.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8334    5.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    1.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5946    2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    3.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800    4.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6861    3.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    3.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  2  0  0  0  0
 30 27  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 54 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 49  1  0  0  0  0
 57 50  1  0  0  0  0
 58 51  1  0  0  0  0
 59 54  1  0  0  0  0
 60 55  1  0  0  0  0
 60 59  1  0  0  0  0
 61 54  1  0  0  0  0
 62 56  2  0  0  0  0
 63 57  2  0  0  0  0
 64 58  2  0  0  0  0
 65 53  1  0  0  0  0
 65 56  1  0  0  0  0
 66 52  1  0  0  0  0
 66 60  1  0  0  0  0
 67 55  1  0  0  0  0
 67 57  1  0  0  0  0
 68 58  1  0  0  0  0
 68 59  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029889 (Sorbitan trioleate)

HMDB0029889
     RDKit          3D
Sorbitan trioleate
176176  0  0  0  0  0  0  0  0999 V2000
    6.9209    2.6797    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    3.8300    2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    3.3152    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    2.6323    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    2.0757    1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.4232    2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    2.1812    3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    3.1601    2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    4.4007    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    5.1266    1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    6.4176    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    7.0302    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    6.3287   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    7.0876   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    6.5013   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    5.1306   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    4.6880   -2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738    3.4076   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735    3.4055   -2.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    2.1473   -2.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864    0.9886   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.2968   -3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -1.3876   -2.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5247   -2.1877   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739   -1.9178   -0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -3.3455   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7264   -3.7294   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5595   -2.6756    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7785   -3.1099    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794   -3.1215    2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -1.7226    2.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415   -1.5882    3.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -2.3790    2.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -3.3646    3.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -4.1468    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -3.7093    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -2.3625    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -2.0991   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.7644   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -0.5616   -2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.7457   -2.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    0.8580   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -0.0891   -4.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    0.3001   -5.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -0.8064   -5.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989   -1.9038   -5.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -2.9624   -4.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -1.2000   -5.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -2.2215   -4.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.7048   -4.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -2.1389   -5.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -3.7865   -4.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -4.1341   -4.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -5.2631   -4.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -5.2729   -3.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -4.2065   -2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -4.5469   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466   -3.6043   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -4.0715    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746   -3.3828    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -3.9969    2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800   -3.2118    3.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -1.8214    3.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.7745    4.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887   -0.3363    5.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -0.2500    6.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    1.2067    6.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    1.8757    7.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    1.7517    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9842    3.0071    2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    2.5266    3.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    4.3445    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    4.5371    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    2.5369    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    4.1225    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    3.3222    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    1.7607    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    2.7641    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    1.2446    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    0.5654    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.8496    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    1.3555    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    2.5046    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    3.3814    3.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    2.5582    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    4.9100    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    4.7136    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    6.3092   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    7.1359    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    7.1430    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    8.0654    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    6.3983   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    5.2830   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    7.1101    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    8.1441   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    7.1637   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    6.5161   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    5.1795   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    4.4158   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    5.5285   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    4.6827   -3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229    0.8927   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    0.9801   -3.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -0.3216   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3664   -3.2438   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348   -4.2728   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3649   -4.6408   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299   -4.0083    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5826   -2.7389   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2134   -1.6533    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023   -4.1843    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5643   -2.5632    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7759   -3.4193    3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077   -3.8733    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -1.0743    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575   -1.2686    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -0.5152    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.9448    4.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -2.1153    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -3.5827    4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -5.1976    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -4.2677    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -4.4390    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -3.6737    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -1.5895    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.3864    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -2.9358   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -2.2363   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -0.7770   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    0.0806   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.6479   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -1.3787   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.7642   -3.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    1.5701   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    0.9312   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.1360   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    1.6805   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    0.7895   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664   -1.1648   -5.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441   -0.6033   -6.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -2.2969   -6.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -3.7053   -5.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -0.8321   -5.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -4.7043   -4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -3.6515   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -3.2292   -4.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -4.3182   -5.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -6.2562   -4.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -5.4401   -5.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -6.2508   -2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -5.2472   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -4.2274   -3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -3.1991   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -4.5460   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -5.5792   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -2.5570   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847   -3.6636   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -5.0892    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613   -2.4065    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840   -4.9972    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -4.1041    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789   -3.7914    3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -3.1634    2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170   -1.2290    2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412   -1.3427    3.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998   -2.2809    4.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734   -2.3422    5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    0.1345    4.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    0.1665    5.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -0.7470    7.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -0.7539    6.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    1.3084    7.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.6686    5.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    2.5965    7.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426    1.1717    7.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    2.5316    6.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 22 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 48 43  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
  2 73  1  0
  3 74  1  0
  3 75  1  0
  4 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  6 81  1  0
  7 82  1  0
  7 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
 10 87  1  0
 11 88  1  0
 11 89  1  0
 12 90  1  0
 12 91  1  0
 13 92  1  0
 13 93  1  0
 14 94  1  0
 14 95  1  0
 15 96  1  0
 15 97  1  0
 16 98  1  0
 16 99  1  0
 17100  1  0
 17101  1  0
 21102  1  0
 21103  1  0
 22104  1  0
 26105  1  0
 26106  1  0
 27107  1  0
 27108  1  0
 28109  1  0
 28110  1  0
 29111  1  0
 29112  1  0
 30113  1  0
 30114  1  0
 31115  1  0
 31116  1  0
 32117  1  0
 32118  1  0
 33119  1  0
 34120  1  0
 35121  1  0
 35122  1  0
 36123  1  0
 36124  1  0
 37125  1  0
 37126  1  0
 38127  1  0
 38128  1  0
 39129  1  0
 39130  1  0
 40131  1  0
 40132  1  0
 41133  1  0
 41134  1  0
 42135  1  0
 42136  1  0
 42137  1  0
 43138  1  0
 45139  1  0
 45140  1  0
 46141  1  0
 47142  1  0
 48143  1  0
 52144  1  0
 52145  1  0
 53146  1  0
 53147  1  0
 54148  1  0
 54149  1  0
 55150  1  0
 55151  1  0
 56152  1  0
 56153  1  0
 57154  1  0
 57155  1  0
 58156  1  0
 58157  1  0
 59158  1  0
 60159  1  0
 61160  1  0
 61161  1  0
 62162  1  0
 62163  1  0
 63164  1  0
 63165  1  0
 64166  1  0
 64167  1  0
 65168  1  0
 65169  1  0
 66170  1  0
 66171  1  0
 67172  1  0
 67173  1  0
 68174  1  0
 68175  1  0
 68176  1  0
M  END
Download

3D SDF for HMDB0029889 (Sorbitan trioleate)


  Mrv0541 05061304532D          

 68 68  0  0  0  0            999 V2000
    0.0557   -2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3891   -3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602   14.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5657   -3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   13.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1998   -2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   12.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3765   -2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   11.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0106   -2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   11.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1873   -2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924   10.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8214   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023    9.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9981   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    9.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6322   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008    8.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8089   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4429    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    7.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6196    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2537    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0978    6.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4304    1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    6.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0645    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0964    5.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8440    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2412    1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3005    5.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3013    2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8753    2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0949    4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3035    5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640    5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8627    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0520    2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2991    4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6836    4.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8334    5.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    1.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5946    2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    3.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800    4.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6861    3.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    3.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  2  0  0  0  0
 30 27  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 54 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 49  1  0  0  0  0
 57 50  1  0  0  0  0
 58 51  1  0  0  0  0
 59 54  1  0  0  0  0
 60 55  1  0  0  0  0
 60 59  1  0  0  0  0
 61 54  1  0  0  0  0
 62 56  2  0  0  0  0
 63 57  2  0  0  0  0
 64 58  2  0  0  0  0
 65 53  1  0  0  0  0
 65 56  1  0  0  0  0
 66 52  1  0  0  0  0
 66 60  1  0  0  0  0
 67 55  1  0  0  0  0
 67 57  1  0  0  0  0
 68 58  1  0  0  0  0
 68 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029889

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC\C=C\CCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+

> <INCHI_KEY>
PRXRUNOAOLTIEF-WUOFIQDXSA-N

> <FORMULA>
C60H108O8

> <MOLECULAR_WEIGHT>
957.4947

> <EXACT_MASS>
956.804420432

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
125.24011931790582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
19.77649345066667

> <ALOGPS_LOGS>
-7.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.311370151199274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.537406695865437

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
286.6235

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029889 (Sorbitan trioleate)

HMDB0029889
     RDKit          3D
Sorbitan trioleate
176176  0  0  0  0  0  0  0  0999 V2000
    6.9209    2.6797    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    3.8300    2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    3.3152    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    2.6323    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    2.0757    1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.4232    2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    2.1812    3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    3.1601    2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    4.4007    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    5.1266    1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    6.4176    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    7.0302    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    6.3287   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    7.0876   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    6.5013   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    5.1306   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    4.6880   -2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738    3.4076   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735    3.4055   -2.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    2.1473   -2.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864    0.9886   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.2968   -3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -1.3876   -2.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5247   -2.1877   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739   -1.9178   -0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -3.3455   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7264   -3.7294   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5595   -2.6756    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7785   -3.1099    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794   -3.1215    2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -1.7226    2.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415   -1.5882    3.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -2.3790    2.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -3.3646    3.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -4.1468    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -3.7093    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -2.3625    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -2.0991   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.7644   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -0.5616   -2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.7457   -2.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    0.8580   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -0.0891   -4.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    0.3001   -5.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -0.8064   -5.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989   -1.9038   -5.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -2.9624   -4.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -1.2000   -5.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -2.2215   -4.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.7048   -4.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -2.1389   -5.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -3.7865   -4.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -4.1341   -4.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -5.2631   -4.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -5.2729   -3.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -4.2065   -2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -4.5469   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466   -3.6043   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -4.0715    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746   -3.3828    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -3.9969    2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800   -3.2118    3.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -1.8214    3.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.7745    4.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887   -0.3363    5.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -0.2500    6.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    1.2067    6.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    1.8757    7.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    1.7517    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9842    3.0071    2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    2.5266    3.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    4.3445    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    4.5371    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    2.5369    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    4.1225    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    3.3222    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    1.7607    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    2.7641    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    1.2446    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    0.5654    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.8496    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    1.3555    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    2.5046    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    3.3814    3.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    2.5582    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    4.9100    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    4.7136    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    6.3092   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    7.1359    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    7.1430    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    8.0654    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    6.3983   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    5.2830   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    7.1101    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    8.1441   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    7.1637   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    6.5161   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    5.1795   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    4.4158   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    5.5285   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    4.6827   -3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229    0.8927   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    0.9801   -3.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -0.3216   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3664   -3.2438   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348   -4.2728   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3649   -4.6408   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299   -4.0083    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5826   -2.7389   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2134   -1.6533    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023   -4.1843    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5643   -2.5632    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7759   -3.4193    3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077   -3.8733    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -1.0743    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575   -1.2686    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -0.5152    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.9448    4.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -2.1153    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -3.5827    4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -5.1976    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -4.2677    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -4.4390    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -3.6737    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -1.5895    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.3864    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -2.9358   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -2.2363   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -0.7770   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    0.0806   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.6479   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -1.3787   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.7642   -3.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    1.5701   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    0.9312   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.1360   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    1.6805   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    0.7895   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664   -1.1648   -5.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441   -0.6033   -6.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -2.2969   -6.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -3.7053   -5.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -0.8321   -5.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -4.7043   -4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -3.6515   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -3.2292   -4.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -4.3182   -5.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -6.2562   -4.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -5.4401   -5.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -6.2508   -2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -5.2472   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -4.2274   -3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -3.1991   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -4.5460   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -5.5792   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -2.5570   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847   -3.6636   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -5.0892    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613   -2.4065    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840   -4.9972    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -4.1041    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789   -3.7914    3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -3.1634    2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170   -1.2290    2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412   -1.3427    3.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998   -2.2809    4.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734   -2.3422    5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    0.1345    4.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    0.1665    5.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -0.7470    7.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -0.7539    6.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    1.3084    7.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.6686    5.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    2.5965    7.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426    1.1717    7.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    2.5316    6.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 22 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 48 43  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
  2 73  1  0
  3 74  1  0
  3 75  1  0
  4 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  6 81  1  0
  7 82  1  0
  7 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
 10 87  1  0
 11 88  1  0
 11 89  1  0
 12 90  1  0
 12 91  1  0
 13 92  1  0
 13 93  1  0
 14 94  1  0
 14 95  1  0
 15 96  1  0
 15 97  1  0
 16 98  1  0
 16 99  1  0
 17100  1  0
 17101  1  0
 21102  1  0
 21103  1  0
 22104  1  0
 26105  1  0
 26106  1  0
 27107  1  0
 27108  1  0
 28109  1  0
 28110  1  0
 29111  1  0
 29112  1  0
 30113  1  0
 30114  1  0
 31115  1  0
 31116  1  0
 32117  1  0
 32118  1  0
 33119  1  0
 34120  1  0
 35121  1  0
 35122  1  0
 36123  1  0
 36124  1  0
 37125  1  0
 37126  1  0
 38127  1  0
 38128  1  0
 39129  1  0
 39130  1  0
 40131  1  0
 40132  1  0
 41133  1  0
 41134  1  0
 42135  1  0
 42136  1  0
 42137  1  0
 43138  1  0
 45139  1  0
 45140  1  0
 46141  1  0
 47142  1  0
 48143  1  0
 52144  1  0
 52145  1  0
 53146  1  0
 53147  1  0
 54148  1  0
 54149  1  0
 55150  1  0
 55151  1  0
 56152  1  0
 56153  1  0
 57154  1  0
 57155  1  0
 58156  1  0
 58157  1  0
 59158  1  0
 60159  1  0
 61160  1  0
 61161  1  0
 62162  1  0
 62163  1  0
 63164  1  0
 63165  1  0
 64166  1  0
 64167  1  0
 65168  1  0
 65169  1  0
 66170  1  0
 66171  1  0
 67172  1  0
 67173  1  0
 68174  1  0
 68175  1  0
 68176  1  0
M  END
Download

PDB for HMDB0029889 (Sorbitan trioleate)

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       0.104  -5.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.526  -6.890   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.686  26.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.641  -5.412   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.989  -6.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.067  24.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.495  -4.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.306  -5.412   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.965  23.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.031  -4.229   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.769  -5.313   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.346  22.173   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.885  -2.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.086  -3.933   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.245  21.097   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.422  -3.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.550  -3.834   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.626  19.605   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.276  -1.764   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.867  -2.454   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.524  18.529   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.813  -1.862   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.330  -2.355   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.905  17.037   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.667  -0.581   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.647  -0.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.388  16.621   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.203  -0.679   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.110  -0.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.769  15.129   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.057   0.602   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.427   0.504   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.252  14.713   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.594   0.504   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.890   0.602   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.633  13.220   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.448   1.785   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.207   1.982   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.116  12.805   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.985   1.687   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.670   2.081   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.497  11.312   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.838   2.968   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.987   3.461   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.980  10.896   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.375   2.870   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.450   3.560   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.361   9.404   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.229   4.151   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.767   4.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.844   8.988   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.967  10.363   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.157   5.236   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.586   9.680   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.010   6.517   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.766   4.053   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.230   5.039   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.225   7.496   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.809   8.156   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      23.327   7.898   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      20.222  10.395   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      21.449   2.673   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      25.377   3.757   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      18.123   6.420   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      21.620   5.335   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      24.043   9.262   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      25.547   6.419   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      20.708   7.080   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   56                                                       
CONECT   50   47   57                                                       
CONECT   51   48   58                                                       
CONECT   52   54   66                                                       
CONECT   53   55   65                                                       
CONECT   54   52   59   61                                                  
CONECT   55   53   60   67                                                  
CONECT   56   49   62   65                                                  
CONECT   57   50   63   67                                                  
CONECT   58   51   64   68                                                  
CONECT   59   54   60   68                                                  
CONECT   60   55   59   66                                                  
CONECT   61   54                                                            
CONECT   62   56                                                            
CONECT   63   57                                                            
CONECT   64   58                                                            
CONECT   65   53   56                                                       
CONECT   66   52   60                                                       
CONECT   67   55   57                                                       
CONECT   68   58   59                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END
Download

3D PDB for HMDB0029889 (Sorbitan trioleate)

COMPND    HMDB0029889
HETATM    1  C1  UNL     1       6.921   2.680   2.820  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.254   3.830   2.084  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.101   3.315   1.231  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.075   2.632   2.109  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.927   2.076   1.306  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.906   1.423   2.130  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.083   2.181   3.104  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.122   3.160   2.685  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.246   4.401   2.018  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.240   5.127   1.586  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.227   6.418   0.890  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.055   7.030   0.514  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.875   6.329  -0.528  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.154   7.088  -0.816  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.021   6.501  -1.850  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.569   5.131  -1.541  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.419   4.688  -2.729  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.074   3.408  -2.568  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.274   3.406  -2.104  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.577   2.147  -2.856  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.386   0.989  -2.657  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.550  -0.297  -3.029  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.445  -1.388  -2.901  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.525  -2.188  -1.799  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.774  -1.918  -0.803  1.00  0.00           O  
HETATM   26  C22 UNL     1      -6.413  -3.345  -1.669  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.726  -3.729  -0.236  1.00  0.00           C  
HETATM   28  C24 UNL     1      -7.559  -2.676   0.460  1.00  0.00           C  
HETATM   29  C25 UNL     1      -7.779  -3.110   1.886  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.479  -3.121   2.699  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.936  -1.723   2.784  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.642  -1.588   3.523  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.604  -2.379   2.798  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.895  -3.365   3.318  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.860  -4.147   2.598  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.569  -3.709   1.218  1.00  0.00           C  
HETATM   37  C33 UNL     1      -0.928  -2.363   1.055  1.00  0.00           C  
HETATM   38  C34 UNL     1      -0.812  -2.099  -0.441  1.00  0.00           C  
HETATM   39  C35 UNL     1      -0.204  -0.764  -0.766  1.00  0.00           C  
HETATM   40  C36 UNL     1      -0.163  -0.562  -2.283  1.00  0.00           C  
HETATM   41  C37 UNL     1       0.444   0.746  -2.679  1.00  0.00           C  
HETATM   42  C38 UNL     1       1.877   0.858  -2.200  1.00  0.00           C  
HETATM   43  C39 UNL     1      -3.953  -0.089  -4.355  1.00  0.00           C  
HETATM   44  O5  UNL     1      -5.014   0.300  -5.211  1.00  0.00           O  
HETATM   45  C40 UNL     1      -5.479  -0.806  -5.842  1.00  0.00           C  
HETATM   46  C41 UNL     1      -4.499  -1.904  -5.732  1.00  0.00           C  
HETATM   47  O6  UNL     1      -4.893  -2.962  -4.921  1.00  0.00           O  
HETATM   48  C42 UNL     1      -3.297  -1.200  -5.039  1.00  0.00           C  
HETATM   49  O7  UNL     1      -2.672  -2.222  -4.310  1.00  0.00           O  
HETATM   50  C43 UNL     1      -1.434  -2.705  -4.679  1.00  0.00           C  
HETATM   51  O8  UNL     1      -0.905  -2.139  -5.697  1.00  0.00           O  
HETATM   52  C44 UNL     1      -0.664  -3.786  -4.056  1.00  0.00           C  
HETATM   53  C45 UNL     1       0.563  -4.134  -4.837  1.00  0.00           C  
HETATM   54  C46 UNL     1       1.376  -5.263  -4.384  1.00  0.00           C  
HETATM   55  C47 UNL     1       2.037  -5.273  -3.074  1.00  0.00           C  
HETATM   56  C48 UNL     1       3.060  -4.207  -2.812  1.00  0.00           C  
HETATM   57  C49 UNL     1       3.666  -4.547  -1.443  1.00  0.00           C  
HETATM   58  C50 UNL     1       4.747  -3.604  -1.026  1.00  0.00           C  
HETATM   59  C51 UNL     1       5.336  -4.071   0.255  1.00  0.00           C  
HETATM   60  C52 UNL     1       5.375  -3.383   1.379  1.00  0.00           C  
HETATM   61  C53 UNL     1       6.011  -3.997   2.600  1.00  0.00           C  
HETATM   62  C54 UNL     1       7.180  -3.212   3.095  1.00  0.00           C  
HETATM   63  C55 UNL     1       6.893  -1.821   3.540  1.00  0.00           C  
HETATM   64  C56 UNL     1       5.931  -1.775   4.711  1.00  0.00           C  
HETATM   65  C57 UNL     1       5.689  -0.336   5.108  1.00  0.00           C  
HETATM   66  C58 UNL     1       4.744  -0.250   6.295  1.00  0.00           C  
HETATM   67  C59 UNL     1       4.526   1.207   6.655  1.00  0.00           C  
HETATM   68  C60 UNL     1       5.820   1.876   7.018  1.00  0.00           C  
HETATM   69  H1  UNL     1       6.946   1.752   2.214  1.00  0.00           H  
HETATM   70  H2  UNL     1       7.984   3.007   2.972  1.00  0.00           H  
HETATM   71  H3  UNL     1       6.498   2.527   3.831  1.00  0.00           H  
HETATM   72  H4  UNL     1       6.981   4.344   1.457  1.00  0.00           H  
HETATM   73  H5  UNL     1       5.902   4.537   2.858  1.00  0.00           H  
HETATM   74  H6  UNL     1       5.510   2.537   0.558  1.00  0.00           H  
HETATM   75  H7  UNL     1       4.671   4.123   0.637  1.00  0.00           H  
HETATM   76  H8  UNL     1       3.720   3.322   2.849  1.00  0.00           H  
HETATM   77  H9  UNL     1       4.532   1.761   2.646  1.00  0.00           H  
HETATM   78  H10 UNL     1       2.543   2.764   0.525  1.00  0.00           H  
HETATM   79  H11 UNL     1       3.409   1.245   0.685  1.00  0.00           H  
HETATM   80  H12 UNL     1       2.409   0.565   2.682  1.00  0.00           H  
HETATM   81  H13 UNL     1       1.190   0.850   1.441  1.00  0.00           H  
HETATM   82  H14 UNL     1       0.501   1.356   3.659  1.00  0.00           H  
HETATM   83  H15 UNL     1       1.776   2.505   3.939  1.00  0.00           H  
HETATM   84  H16 UNL     1      -0.579   3.381   3.604  1.00  0.00           H  
HETATM   85  H17 UNL     1      -0.674   2.558   2.070  1.00  0.00           H  
HETATM   86  H18 UNL     1      -0.768   4.910   1.835  1.00  0.00           H  
HETATM   87  H19 UNL     1       2.221   4.714   1.806  1.00  0.00           H  
HETATM   88  H20 UNL     1       1.890   6.309  -0.019  1.00  0.00           H  
HETATM   89  H21 UNL     1       1.770   7.136   1.591  1.00  0.00           H  
HETATM   90  H22 UNL     1      -0.659   7.143   1.467  1.00  0.00           H  
HETATM   91  H23 UNL     1       0.147   8.065   0.096  1.00  0.00           H  
HETATM   92  H24 UNL     1      -0.244   6.398  -1.478  1.00  0.00           H  
HETATM   93  H25 UNL     1      -0.987   5.283  -0.339  1.00  0.00           H  
HETATM   94  H26 UNL     1      -2.706   7.110   0.153  1.00  0.00           H  
HETATM   95  H27 UNL     1      -1.888   8.144  -1.028  1.00  0.00           H  
HETATM   96  H28 UNL     1      -3.927   7.164  -1.983  1.00  0.00           H  
HETATM   97  H29 UNL     1      -2.539   6.516  -2.854  1.00  0.00           H  
HETATM   98  H30 UNL     1      -4.215   5.180  -0.661  1.00  0.00           H  
HETATM   99  H31 UNL     1      -2.721   4.416  -1.412  1.00  0.00           H  
HETATM  100  H32 UNL     1      -5.114   5.529  -2.952  1.00  0.00           H  
HETATM  101  H33 UNL     1      -3.709   4.683  -3.592  1.00  0.00           H  
HETATM  102  H34 UNL     1      -5.623   0.893  -1.599  1.00  0.00           H  
HETATM  103  H35 UNL     1      -6.295   0.980  -3.269  1.00  0.00           H  
HETATM  104  H36 UNL     1      -3.832  -0.322  -2.208  1.00  0.00           H  
HETATM  105  H37 UNL     1      -7.366  -3.244  -2.205  1.00  0.00           H  
HETATM  106  H38 UNL     1      -5.935  -4.273  -2.108  1.00  0.00           H  
HETATM  107  H39 UNL     1      -7.365  -4.641  -0.302  1.00  0.00           H  
HETATM  108  H40 UNL     1      -5.830  -4.008   0.323  1.00  0.00           H  
HETATM  109  H41 UNL     1      -8.583  -2.739  -0.021  1.00  0.00           H  
HETATM  110  H42 UNL     1      -7.213  -1.653   0.329  1.00  0.00           H  
HETATM  111  H43 UNL     1      -8.102  -4.184   1.862  1.00  0.00           H  
HETATM  112  H44 UNL     1      -8.564  -2.563   2.411  1.00  0.00           H  
HETATM  113  H45 UNL     1      -6.776  -3.419   3.725  1.00  0.00           H  
HETATM  114  H46 UNL     1      -5.808  -3.873   2.308  1.00  0.00           H  
HETATM  115  H47 UNL     1      -6.695  -1.074   3.317  1.00  0.00           H  
HETATM  116  H48 UNL     1      -5.857  -1.269   1.771  1.00  0.00           H  
HETATM  117  H49 UNL     1      -4.375  -0.515   3.533  1.00  0.00           H  
HETATM  118  H50 UNL     1      -4.733  -1.945   4.577  1.00  0.00           H  
HETATM  119  H51 UNL     1      -3.486  -2.115   1.744  1.00  0.00           H  
HETATM  120  H52 UNL     1      -3.133  -3.583   4.377  1.00  0.00           H  
HETATM  121  H53 UNL     1      -2.277  -5.198   2.536  1.00  0.00           H  
HETATM  122  H54 UNL     1      -0.934  -4.268   3.206  1.00  0.00           H  
HETATM  123  H55 UNL     1      -0.887  -4.439   0.708  1.00  0.00           H  
HETATM  124  H56 UNL     1      -2.535  -3.674   0.656  1.00  0.00           H  
HETATM  125  H57 UNL     1      -1.417  -1.590   1.600  1.00  0.00           H  
HETATM  126  H58 UNL     1       0.137  -2.386   1.453  1.00  0.00           H  
HETATM  127  H59 UNL     1      -0.138  -2.936  -0.802  1.00  0.00           H  
HETATM  128  H60 UNL     1      -1.820  -2.236  -0.871  1.00  0.00           H  
HETATM  129  H61 UNL     1       0.847  -0.777  -0.427  1.00  0.00           H  
HETATM  130  H62 UNL     1      -0.756   0.081  -0.357  1.00  0.00           H  
HETATM  131  H63 UNL     1      -1.230  -0.648  -2.645  1.00  0.00           H  
HETATM  132  H64 UNL     1       0.389  -1.379  -2.778  1.00  0.00           H  
HETATM  133  H65 UNL     1       0.468   0.764  -3.794  1.00  0.00           H  
HETATM  134  H66 UNL     1      -0.176   1.570  -2.258  1.00  0.00           H  
HETATM  135  H67 UNL     1       1.865   0.931  -1.097  1.00  0.00           H  
HETATM  136  H68 UNL     1       2.348  -0.136  -2.417  1.00  0.00           H  
HETATM  137  H69 UNL     1       2.365   1.680  -2.716  1.00  0.00           H  
HETATM  138  H70 UNL     1      -3.263   0.789  -4.299  1.00  0.00           H  
HETATM  139  H71 UNL     1      -6.466  -1.165  -5.487  1.00  0.00           H  
HETATM  140  H72 UNL     1      -5.644  -0.603  -6.939  1.00  0.00           H  
HETATM  141  H73 UNL     1      -4.164  -2.297  -6.717  1.00  0.00           H  
HETATM  142  H74 UNL     1      -4.257  -3.705  -5.072  1.00  0.00           H  
HETATM  143  H75 UNL     1      -2.625  -0.832  -5.859  1.00  0.00           H  
HETATM  144  H76 UNL     1      -1.321  -4.704  -4.074  1.00  0.00           H  
HETATM  145  H77 UNL     1      -0.380  -3.652  -3.020  1.00  0.00           H  
HETATM  146  H78 UNL     1       1.241  -3.229  -4.907  1.00  0.00           H  
HETATM  147  H79 UNL     1       0.213  -4.318  -5.900  1.00  0.00           H  
HETATM  148  H80 UNL     1       0.823  -6.256  -4.469  1.00  0.00           H  
HETATM  149  H81 UNL     1       2.217  -5.440  -5.154  1.00  0.00           H  
HETATM  150  H82 UNL     1       2.605  -6.251  -2.995  1.00  0.00           H  
HETATM  151  H83 UNL     1       1.327  -5.247  -2.212  1.00  0.00           H  
HETATM  152  H84 UNL     1       3.900  -4.227  -3.531  1.00  0.00           H  
HETATM  153  H85 UNL     1       2.633  -3.199  -2.731  1.00  0.00           H  
HETATM  154  H86 UNL     1       2.845  -4.546  -0.694  1.00  0.00           H  
HETATM  155  H87 UNL     1       4.070  -5.579  -1.513  1.00  0.00           H  
HETATM  156  H88 UNL     1       4.445  -2.557  -0.997  1.00  0.00           H  
HETATM  157  H89 UNL     1       5.585  -3.664  -1.777  1.00  0.00           H  
HETATM  158  H90 UNL     1       5.787  -5.089   0.280  1.00  0.00           H  
HETATM  159  H91 UNL     1       4.961  -2.406   1.424  1.00  0.00           H  
HETATM  160  H92 UNL     1       6.384  -4.997   2.317  1.00  0.00           H  
HETATM  161  H93 UNL     1       5.260  -4.104   3.412  1.00  0.00           H  
HETATM  162  H94 UNL     1       7.679  -3.791   3.923  1.00  0.00           H  
HETATM  163  H95 UNL     1       7.955  -3.163   2.271  1.00  0.00           H  
HETATM  164  H96 UNL     1       6.517  -1.229   2.678  1.00  0.00           H  
HETATM  165  H97 UNL     1       7.841  -1.343   3.852  1.00  0.00           H  
HETATM  166  H98 UNL     1       5.000  -2.281   4.398  1.00  0.00           H  
HETATM  167  H99 UNL     1       6.373  -2.342   5.552  1.00  0.00           H  
HETATM  168  HA0 UNL     1       5.166   0.134   4.269  1.00  0.00           H  
HETATM  169  HA1 UNL     1       6.622   0.166   5.390  1.00  0.00           H  
HETATM  170  HA2 UNL     1       5.220  -0.747   7.178  1.00  0.00           H  
HETATM  171  HA3 UNL     1       3.800  -0.754   6.077  1.00  0.00           H  
HETATM  172  HA4 UNL     1       3.770   1.308   7.464  1.00  0.00           H  
HETATM  173  HA5 UNL     1       4.067   1.669   5.750  1.00  0.00           H  
HETATM  174  HA6 UNL     1       5.620   2.597   7.854  1.00  0.00           H  
HETATM  175  HA7 UNL     1       6.643   1.172   7.257  1.00  0.00           H  
HETATM  176  HA8 UNL     1       6.187   2.532   6.187  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7   80   81
CONECT    7    8   82   83
CONECT    8    9   84   85
CONECT    9   10   10   86
CONECT   10   11   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  102  103
CONECT   22   23   43  104
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27  105  106
CONECT   27   28  107  108
CONECT   28   29  109  110
CONECT   29   30  111  112
CONECT   30   31  113  114
CONECT   31   32  115  116
CONECT   32   33  117  118
CONECT   33   34   34  119
CONECT   34   35  120
CONECT   35   36  121  122
CONECT   36   37  123  124
CONECT   37   38  125  126
CONECT   38   39  127  128
CONECT   39   40  129  130
CONECT   40   41  131  132
CONECT   41   42  133  134
CONECT   42  135  136  137
CONECT   43   44   48  138
CONECT   44   45
CONECT   45   46  139  140
CONECT   46   47   48  141
CONECT   47  142
CONECT   48   49  143
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53  144  145
CONECT   53   54  146  147
CONECT   54   55  148  149
CONECT   55   56  150  151
CONECT   56   57  152  153
CONECT   57   58  154  155
CONECT   58   59  156  157
CONECT   59   60   60  158
CONECT   60   61  159
CONECT   61   62  160  161
CONECT   62   63  162  163
CONECT   63   64  164  165
CONECT   64   65  166  167
CONECT   65   66  168  169
CONECT   66   67  170  171
CONECT   67   68  172  173
CONECT   68  174  175  176
END
Download

SMILES for HMDB0029889 (Sorbitan trioleate)

CCCCCCCC\C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC\C=C\CCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCC\C=C\CCCCCCCC
Download

INCHI for HMDB0029889 (Sorbitan trioleate)

InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Sorbitan trioleic acidGenerator
Sorbester P37HMDB
Sorbitan trioleate, ban, usanHMDB
Span 85HMDB
2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoic acidGenerator
Arlacel 85MeSH
Chemical FormulaC60H108O8
Average Molecular Weight957.4947
Monoisotopic Molecular Weight956.804420432
IUPAC Name2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate
Traditional Name2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate
CAS Registry Number5960-06-5
SMILES
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC\C=C\CCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCC\C=C\CCCCCCCC
InChI Identifier
InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+
InChI KeyPRXRUNOAOLTIEF-WUOFIQDXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.33ALOGPS
logP19.78ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)13.31ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area108.36 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity286.62 m³·mol⁻¹ChemAxon
Polarizability125.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+338.94431661259
DarkChem[M-H]-317.68331661259
DeepCCS[M+H]+342.76530932474
DeepCCS[M-H]-340.94130932474
DeepCCS[M-2H]-374.18430932474
DeepCCS[M+Na]+348.37230932474
AllCCS[M+H]+332.632859911
AllCCS[M+H-H2O]+332.932859911
AllCCS[M+NH4]+332.332859911
AllCCS[M+Na]+332.232859911
AllCCS[M-H]-289.332859911
AllCCS[M+Na-2H]-296.032859911
AllCCS[M+HCOO]-303.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 10V, Positive-QTOFsplash10-05r9-0031009005-3fe976c6c0b01fd7c5c62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 20V, Positive-QTOFsplash10-02dm-0072509252-a65ddb392f0e8e557ad22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 40V, Positive-QTOFsplash10-0cdi-0079506581-3a5f9ae2d41dbaaa826d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 10V, Negative-QTOFsplash10-06sl-0093004002-35a72be0325ebee5ef812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 20V, Negative-QTOFsplash10-001i-0091103000-664f41bfe174eb48d4ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 40V, Negative-QTOFsplash10-001i-1091000000-69e5bcf8bbc9bc933efc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 10V, Positive-QTOFsplash10-0aor-4254001049-a12840dfa2841624aad12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 20V, Positive-QTOFsplash10-056r-9622015083-74abf6e5be4cd0990d1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 40V, Positive-QTOFsplash10-0006-9510001051-f7f5f9031dc7e7d93a432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 10V, Negative-QTOFsplash10-0a59-0073002009-735cfe49a4c0575128152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 20V, Negative-QTOFsplash10-053r-3091002000-86d17abffd2c7dd366ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan trioleate 40V, Negative-QTOFsplash10-0a5i-9185102100-3b4d2a09a9033d8544472021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB001124
KNApSAcK IDNot Available
Chemspider ID11204404
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14836713
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)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .