Showing metabocard for TG(16:1(9Z)/16:1(9Z)/18:0) (MMDBc0033358)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:45:19 UTC
Update Date2024-04-30 20:05:38 UTC
Metabolite IDMMDBc0033358
Metabolite Identification
Common NameTG(16:1(9Z)/16:1(9Z)/18:0)
DescriptionTG(16:1(9Z)/16:1(9Z)/18:0) is a dipalmitoleic acid triglyceride. Triglycerides (TGs or TAGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid trimesters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(16:1(9Z)/16:1(9Z)/18:0), in particular, consists of one chain of palmitoleic acid at the C-1 position, one chain of palmitoleic acid at the C-2 position and one chain of stearic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. (www.cyberlipid.org, www.wikipedia.org)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005634c28affa0>

TG(18:0/16:1(9Z)/16:1(9Z))
  Mrv1652304202021452D          

 60 59  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0021   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2880   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7174   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4659   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7518   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0377   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3235   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6094   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -5.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8316   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6892   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9751   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0077   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2936   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5795   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7230   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
 44  5  1  0  0  0  0
 27  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005634c28affa0>

HMDB0044889
     RDKit          3D
TG(18:0/16:1(9Z)/16:1(9Z))
157156  0  0  0  0  0  0  0  0999 V2000
   -3.9321    2.0305    2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    1.6283    3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    2.4644    2.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    1.9883    3.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    2.7056    2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    2.5865    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    3.3890    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    4.4055   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    4.8456   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    4.8758   -2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    5.2941   -3.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    4.3167   -2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    4.9465   -3.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    4.1694   -3.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    2.9561   -4.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    1.8973   -4.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    1.6374   -5.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    1.0603   -3.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.0611   -3.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -0.7849   -1.9911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1254   -1.8422   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -2.6774   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -2.2126    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -0.9818    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -3.0592    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -3.6373    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -4.5634    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -4.2715   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -3.6844   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -3.6605   -2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -2.9143   -2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -1.4737   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -0.4871   -2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.5375   -3.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.6715   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612    0.7615   -5.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.4375   -6.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -0.3165   -7.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.8580   -7.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.8347   -8.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -0.3651   -9.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -1.4958   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -1.3911   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -0.6210    0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -2.0863   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243   -1.7869    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642   -2.1540    2.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -1.7332    3.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -2.0082    4.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -3.4656    5.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634   -3.6095    6.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -2.8385    5.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.8392    6.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -1.3096    7.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -1.4319    9.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -0.8719   10.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    0.5845   10.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    1.0814   11.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    0.3270   11.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    1.7146    3.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    1.4637    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    3.1243    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.5606    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    1.6895    4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    2.4544    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    3.5125    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    2.1367    4.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.9071    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.3448    3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    3.8099    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    2.8681    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    1.5203    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    3.1149    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    4.9960   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    5.9345   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    4.3436   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    5.6347   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    3.8995   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    5.3294   -4.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    6.2863   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    3.3892   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    4.1893   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    5.2049   -4.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085    5.9652   -3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    3.9392   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    4.8480   -4.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    3.2964   -5.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    2.5353   -4.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.5537   -4.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    0.5723   -3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -0.2311   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -1.2527   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -2.4640   -3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -2.4116    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -3.8708    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -4.1034    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -2.7612    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00005634c28affa0>

TG(18:0/16:1(9Z)/16:1(9Z))
  Mrv1652304202021452D          

 60 59  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0033358

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20-21,23-24,50H,4-19,22,25-49H2,1-3H3/b23-20-,24-21-/t50-/m1/s1

> <INCHI_KEY>
QEZWFCZNHWUARW-XQCAQTCHSA-N

> <FORMULA>
C53H98O6

> <MOLECULAR_WEIGHT>
831.3416

> <EXACT_MASS>
830.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
110.86628790099613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.089441701000002

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
252.72550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005634c28affa0>

HMDB0044889
     RDKit          3D
TG(18:0/16:1(9Z)/16:1(9Z))
157156  0  0  0  0  0  0  0  0999 V2000
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 50139  1  0
 50140  1  0
 51141  1  0
 51142  1  0
 52143  1  0
 53144  1  0
 54145  1  0
 54146  1  0
 55147  1  0
 55148  1  0
 56149  1  0
 56150  1  0
 57151  1  0
 57152  1  0
 58153  1  0
 58154  1  0
 59155  1  0
 59156  1  0
 59157  1  0
M  END
Download

PDB for #<Metabolite:0x00005634c28affa0>

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(18:0/16:1(9Z)/16:1(9Z))                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      45.068 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.274 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.480 -12.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.068 -10.024   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.874 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.684 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.735  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.735  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.735 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.402  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.069 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.736  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.403 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.070  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.737 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.404  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.071 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.738  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.405 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.072  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.739 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.406  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.073 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.540 -15.974   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      40.540 -17.414   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      39.207 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.874 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.541 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.208 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.875 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.542 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.209 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.876 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.336 -15.974   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.003 -15.203   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.670 -15.974   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.337 -15.203   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.004 -15.974   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.671 -15.203   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.338 -15.974   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.148 -12.362   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.815 -13.133   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.482 -12.362   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.149 -13.133   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.816 -12.362   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.483 -13.133   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.150 -12.362   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   44                                                       
CONECT    6    2   27                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44    5   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END
Download

3D PDB for #<Metabolite:0x00005634c28affa0>

COMPND    HMDB0044889
HETATM    1  C1  UNL     1      -3.932   2.030   2.602  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.579   1.628   3.117  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.467   2.464   2.483  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.168   1.988   3.064  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.027   2.706   2.569  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.250   2.587   1.048  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.437   3.389   0.770  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.428   4.406  -0.039  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.247   4.846  -0.753  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.472   4.876  -2.280  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.252   5.294  -3.025  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.915   4.317  -2.912  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.069   4.947  -3.644  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.315   4.169  -3.728  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.271   2.956  -4.581  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.323   1.897  -4.340  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.399   1.637  -5.206  1.00  0.00           O  
HETATM   18  O2  UNL     1      -2.281   1.060  -3.214  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.270   0.061  -3.197  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.223  -0.785  -1.991  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.125  -1.842  -2.244  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.037  -2.677  -1.151  1.00  0.00           O  
HETATM   23  C20 UNL     1       0.502  -2.213   0.064  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.811  -0.982   0.145  1.00  0.00           O  
HETATM   25  C21 UNL     1       0.637  -3.059   1.226  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.873  -3.637   1.718  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.728  -4.563   0.999  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.588  -4.271  -0.124  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.073  -3.684  -1.359  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.190  -3.661  -2.438  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.382  -2.914  -2.041  1.00  0.00           C  
HETATM   32  C28 UNL     1       5.336  -1.474  -1.736  1.00  0.00           C  
HETATM   33  C29 UNL     1       5.040  -0.487  -2.798  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.750  -0.538  -3.523  1.00  0.00           C  
HETATM   35  C31 UNL     1       3.791   0.671  -4.502  1.00  0.00           C  
HETATM   36  C32 UNL     1       2.561   0.761  -5.328  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.342  -0.438  -6.189  1.00  0.00           C  
HETATM   38  C34 UNL     1       1.083  -0.317  -7.042  1.00  0.00           C  
HETATM   39  C35 UNL     1       1.106   0.858  -7.965  1.00  0.00           C  
HETATM   40  C36 UNL     1       2.243   0.835  -8.936  1.00  0.00           C  
HETATM   41  C37 UNL     1       2.245  -0.365  -9.835  1.00  0.00           C  
HETATM   42  O5  UNL     1      -2.433  -1.496  -1.713  1.00  0.00           O  
HETATM   43  C38 UNL     1      -3.050  -1.391  -0.481  1.00  0.00           C  
HETATM   44  O6  UNL     1      -2.480  -0.621   0.352  1.00  0.00           O  
HETATM   45  C39 UNL     1      -4.277  -2.086  -0.074  1.00  0.00           C  
HETATM   46  C40 UNL     1      -4.724  -1.787   1.319  1.00  0.00           C  
HETATM   47  C41 UNL     1      -3.764  -2.154   2.397  1.00  0.00           C  
HETATM   48  C42 UNL     1      -4.400  -1.733   3.720  1.00  0.00           C  
HETATM   49  C43 UNL     1      -3.483  -2.008   4.858  1.00  0.00           C  
HETATM   50  C44 UNL     1      -3.123  -3.466   5.006  1.00  0.00           C  
HETATM   51  C45 UNL     1      -2.163  -3.609   6.208  1.00  0.00           C  
HETATM   52  C46 UNL     1      -0.941  -2.838   5.960  1.00  0.00           C  
HETATM   53  C47 UNL     1      -0.466  -1.839   6.646  1.00  0.00           C  
HETATM   54  C48 UNL     1      -1.137  -1.310   7.845  1.00  0.00           C  
HETATM   55  C49 UNL     1      -0.228  -1.432   9.063  1.00  0.00           C  
HETATM   56  C50 UNL     1      -0.908  -0.872  10.283  1.00  0.00           C  
HETATM   57  C51 UNL     1      -1.243   0.584  10.148  1.00  0.00           C  
HETATM   58  C52 UNL     1      -1.919   1.081  11.429  1.00  0.00           C  
HETATM   59  C53 UNL     1      -3.195   0.327  11.687  1.00  0.00           C  
HETATM   60  H1  UNL     1      -4.686   1.715   3.357  1.00  0.00           H  
HETATM   61  H2  UNL     1      -4.156   1.464   1.676  1.00  0.00           H  
HETATM   62  H3  UNL     1      -4.038   3.124   2.453  1.00  0.00           H  
HETATM   63  H4  UNL     1      -2.432   0.561   2.861  1.00  0.00           H  
HETATM   64  H5  UNL     1      -2.539   1.689   4.222  1.00  0.00           H  
HETATM   65  H6  UNL     1      -1.527   2.454   1.399  1.00  0.00           H  
HETATM   66  H7  UNL     1      -1.672   3.513   2.824  1.00  0.00           H  
HETATM   67  H8  UNL     1      -0.221   2.137   4.163  1.00  0.00           H  
HETATM   68  H9  UNL     1      -0.030   0.907   2.913  1.00  0.00           H  
HETATM   69  H10 UNL     1       1.944   2.345   3.042  1.00  0.00           H  
HETATM   70  H11 UNL     1       0.979   3.810   2.754  1.00  0.00           H  
HETATM   71  H12 UNL     1       0.306   2.868   0.618  1.00  0.00           H  
HETATM   72  H13 UNL     1       1.543   1.520   0.813  1.00  0.00           H  
HETATM   73  H14 UNL     1       3.360   3.115   1.267  1.00  0.00           H  
HETATM   74  H15 UNL     1       3.351   4.996  -0.221  1.00  0.00           H  
HETATM   75  H16 UNL     1       1.086   5.935  -0.462  1.00  0.00           H  
HETATM   76  H17 UNL     1       0.312   4.344  -0.615  1.00  0.00           H  
HETATM   77  H18 UNL     1       2.258   5.635  -2.498  1.00  0.00           H  
HETATM   78  H19 UNL     1       1.867   3.900  -2.553  1.00  0.00           H  
HETATM   79  H20 UNL     1       0.520   5.329  -4.100  1.00  0.00           H  
HETATM   80  H21 UNL     1      -0.107   6.286  -2.683  1.00  0.00           H  
HETATM   81  H22 UNL     1      -0.633   3.389  -3.392  1.00  0.00           H  
HETATM   82  H23 UNL     1      -1.257   4.189  -1.856  1.00  0.00           H  
HETATM   83  H24 UNL     1      -1.764   5.205  -4.712  1.00  0.00           H  
HETATM   84  H25 UNL     1      -2.309   5.965  -3.223  1.00  0.00           H  
HETATM   85  H26 UNL     1      -3.734   3.939  -2.701  1.00  0.00           H  
HETATM   86  H27 UNL     1      -4.108   4.848  -4.189  1.00  0.00           H  
HETATM   87  H28 UNL     1      -3.089   3.296  -5.668  1.00  0.00           H  
HETATM   88  H29 UNL     1      -4.336   2.535  -4.707  1.00  0.00           H  
HETATM   89  H30 UNL     1      -1.403  -0.554  -4.113  1.00  0.00           H  
HETATM   90  H31 UNL     1      -0.272   0.572  -3.288  1.00  0.00           H  
HETATM   91  H32 UNL     1      -0.951  -0.231  -1.097  1.00  0.00           H  
HETATM   92  H33 UNL     1       0.762  -1.253  -2.526  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.392  -2.464  -3.117  1.00  0.00           H  
HETATM   94  H35 UNL     1       0.200  -2.412   2.097  1.00  0.00           H  
HETATM   95  H36 UNL     1      -0.188  -3.871   1.169  1.00  0.00           H  
HETATM   96  H37 UNL     1       1.645  -4.103   2.751  1.00  0.00           H  
HETATM   97  H38 UNL     1       2.558  -2.761   2.103  1.00  0.00           H  
HETATM   98  H39 UNL     1       2.006  -5.456   0.702  1.00  0.00           H  
HETATM   99  H40 UNL     1       3.368  -5.155   1.794  1.00  0.00           H  
HETATM  100  H41 UNL     1       4.463  -3.647   0.294  1.00  0.00           H  
HETATM  101  H42 UNL     1       4.170  -5.253  -0.389  1.00  0.00           H  
HETATM  102  H43 UNL     1       2.241  -4.233  -1.780  1.00  0.00           H  
HETATM  103  H44 UNL     1       2.775  -2.620  -1.202  1.00  0.00           H  
HETATM  104  H45 UNL     1       4.523  -4.745  -2.585  1.00  0.00           H  
HETATM  105  H46 UNL     1       3.737  -3.387  -3.366  1.00  0.00           H  
HETATM  106  H47 UNL     1       5.973  -3.484  -1.244  1.00  0.00           H  
HETATM  107  H48 UNL     1       6.115  -3.015  -2.925  1.00  0.00           H  
HETATM  108  H49 UNL     1       6.348  -1.132  -1.296  1.00  0.00           H  
HETATM  109  H50 UNL     1       4.641  -1.283  -0.836  1.00  0.00           H  
HETATM  110  H51 UNL     1       5.915  -0.486  -3.546  1.00  0.00           H  
HETATM  111  H52 UNL     1       5.126   0.580  -2.397  1.00  0.00           H  
HETATM  112  H53 UNL     1       2.916  -0.380  -2.841  1.00  0.00           H  
HETATM  113  H54 UNL     1       3.594  -1.386  -4.190  1.00  0.00           H  
HETATM  114  H55 UNL     1       4.717   0.494  -5.090  1.00  0.00           H  
HETATM  115  H56 UNL     1       3.902   1.557  -3.860  1.00  0.00           H  
HETATM  116  H57 UNL     1       2.651   1.646  -5.987  1.00  0.00           H  
HETATM  117  H58 UNL     1       1.706   0.941  -4.639  1.00  0.00           H  
HETATM  118  H59 UNL     1       2.143  -1.315  -5.523  1.00  0.00           H  
HETATM  119  H60 UNL     1       3.182  -0.674  -6.845  1.00  0.00           H  
HETATM  120  H61 UNL     1       0.235  -0.232  -6.347  1.00  0.00           H  
HETATM  121  H62 UNL     1       0.947  -1.289  -7.569  1.00  0.00           H  
HETATM  122  H63 UNL     1       1.175   1.775  -7.374  1.00  0.00           H  
HETATM  123  H64 UNL     1       0.132   0.860  -8.504  1.00  0.00           H  
HETATM  124  H65 UNL     1       2.117   1.729  -9.605  1.00  0.00           H  
HETATM  125  H66 UNL     1       3.204   0.979  -8.414  1.00  0.00           H  
HETATM  126  H67 UNL     1       2.861  -1.151  -9.335  1.00  0.00           H  
HETATM  127  H68 UNL     1       1.228  -0.780  -9.990  1.00  0.00           H  
HETATM  128  H69 UNL     1       2.690  -0.179 -10.812  1.00  0.00           H  
HETATM  129  H70 UNL     1      -5.072  -1.838  -0.802  1.00  0.00           H  
HETATM  130  H71 UNL     1      -4.049  -3.194  -0.159  1.00  0.00           H  
HETATM  131  H72 UNL     1      -5.064  -0.738   1.423  1.00  0.00           H  
HETATM  132  H73 UNL     1      -5.660  -2.402   1.483  1.00  0.00           H  
HETATM  133  H74 UNL     1      -2.793  -1.701   2.285  1.00  0.00           H  
HETATM  134  H75 UNL     1      -3.659  -3.264   2.472  1.00  0.00           H  
HETATM  135  H76 UNL     1      -5.352  -2.279   3.885  1.00  0.00           H  
HETATM  136  H77 UNL     1      -4.639  -0.658   3.722  1.00  0.00           H  
HETATM  137  H78 UNL     1      -3.940  -1.659   5.813  1.00  0.00           H  
HETATM  138  H79 UNL     1      -2.550  -1.384   4.746  1.00  0.00           H  
HETATM  139  H80 UNL     1      -4.033  -4.069   5.185  1.00  0.00           H  
HETATM  140  H81 UNL     1      -2.621  -3.865   4.115  1.00  0.00           H  
HETATM  141  H82 UNL     1      -2.717  -3.394   7.116  1.00  0.00           H  
HETATM  142  H83 UNL     1      -1.907  -4.702   6.249  1.00  0.00           H  
HETATM  143  H84 UNL     1      -0.348  -3.148   5.075  1.00  0.00           H  
HETATM  144  H85 UNL     1       0.472  -1.357   6.340  1.00  0.00           H  
HETATM  145  H86 UNL     1      -1.371  -0.212   7.691  1.00  0.00           H  
HETATM  146  H87 UNL     1      -2.119  -1.767   8.043  1.00  0.00           H  
HETATM  147  H88 UNL     1       0.716  -0.860   8.865  1.00  0.00           H  
HETATM  148  H89 UNL     1       0.026  -2.500   9.219  1.00  0.00           H  
HETATM  149  H90 UNL     1      -0.249  -0.987  11.155  1.00  0.00           H  
HETATM  150  H91 UNL     1      -1.868  -1.437  10.476  1.00  0.00           H  
HETATM  151  H92 UNL     1      -1.954   0.783   9.331  1.00  0.00           H  
HETATM  152  H93 UNL     1      -0.308   1.123   9.955  1.00  0.00           H  
HETATM  153  H94 UNL     1      -2.050   2.164  11.430  1.00  0.00           H  
HETATM  154  H95 UNL     1      -1.210   0.823  12.258  1.00  0.00           H  
HETATM  155  H96 UNL     1      -3.062  -0.507  12.397  1.00  0.00           H  
HETATM  156  H97 UNL     1      -3.963   1.054  12.084  1.00  0.00           H  
HETATM  157  H98 UNL     1      -3.591  -0.058  10.716  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8    8   73
CONECT    8    9   74
CONECT    9   10   75   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   89   90
CONECT   20   21   42   91
CONECT   21   22   92   93
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   94   95
CONECT   26   27   96   97
CONECT   27   28   98   99
CONECT   28   29  100  101
CONECT   29   30  102  103
CONECT   30   31  104  105
CONECT   31   32  106  107
CONECT   32   33  108  109
CONECT   33   34  110  111
CONECT   34   35  112  113
CONECT   35   36  114  115
CONECT   36   37  116  117
CONECT   37   38  118  119
CONECT   38   39  120  121
CONECT   39   40  122  123
CONECT   40   41  124  125
CONECT   41  126  127  128
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46  129  130
CONECT   46   47  131  132
CONECT   47   48  133  134
CONECT   48   49  135  136
CONECT   49   50  137  138
CONECT   50   51  139  140
CONECT   51   52  141  142
CONECT   52   53   53  143
CONECT   53   54  144
CONECT   54   55  145  146
CONECT   55   56  147  148
CONECT   56   57  149  150
CONECT   57   58  151  152
CONECT   58   59  153  154
CONECT   59  155  156  157
END
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SMILES for #<Metabolite:0x00005634c28affa0>

[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
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INCHI for #<Metabolite:0x00005634c28affa0>

InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20-21,23-24,50H,4-19,22,25-49H2,1-3H3/b23-20-,24-21-/t50-/m1/s1
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Synonyms
ValueSource
TriacylglycerolLipid Annotator, HMDB
TAG(18:0/16:1/16:1)Lipid Annotator, HMDB
TG(18:0/16:1/16:1)Lipid Annotator, HMDB
Tracylglycerol(50:2)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(18:0/16:1/16:1)Lipid Annotator, HMDB
TG(18:0/16:1(9Z)/16:1(9Z))Lipid Annotator
TG(50:2)Lipid Annotator, HMDB
TAG(50:2)Lipid Annotator, HMDB
1-octadecanoyl-2-(9Z-hexadecenoyl)-3-(9Z-hexadecenoyl)-glycerolLipid Annotator, HMDB
1-stearoyl-2-palmitoleoyl-3-palmitoleoyl-glycerolLipid Annotator, HMDB
1-Palmitoleoyl-2-palmitoleoyl-3-stearoyl-glycerolHMDB
TAG(16:1/16:1/18:0)HMDB
TAG(16:1n7/16:1n7/18:0)HMDB
TAG(16:1W7/16:1W7/18:0)HMDB
TG(16:1/16:1/18:0)HMDB
TG(16:1n7/16:1n7/18:0)HMDB
TG(16:1W7/16:1W7/18:0)HMDB
Tracylglycerol(16:1/16:1/18:0)HMDB
Tracylglycerol(16:1n7/16:1n7/18:0)HMDB
Tracylglycerol(16:1W7/16:1W7/18:0)HMDB
Molecular FormulaC53H98O6
Average Mass831.3416
Monoisotopic Mass830.736340868
IUPAC Name(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate
Traditional Name(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20-21,23-24,50H,4-19,22,25-49H2,1-3H3/b23-20-,24-21-/t50-/m1/s1
InChI KeyQEZWFCZNHWUARW-XQCAQTCHSA-N