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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:21:49 UTC

Update Date

2021-09-26 23:11:33 UTC

HMDB ID

HMDB0256102

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pamaqueside

Description

Pamaqueside belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review very few articles have been published on Pamaqueside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pamaqueside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pamaqueside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112118222D          

 53 60  0  0  0  0            999 V2000
    8.5863    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -1.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    1.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    3.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314    4.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    3.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    2.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083    3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544    4.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    2.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 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
 16 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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  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
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 38 45  1  0  0  0  0
 37 46  1  0  0  0  0
 29 47  1  0  0  0  0
 28 48  1  0  0  0  0
 21 49  1  0  0  0  0
 12 50  1  0  0  0  0
  6 51  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 53  1  0  0  0  0
M  END

HMDB0256102
     RDKit          3D
Pamaqueside
115122  0  0  0  0  0  0  0  0999 V2000
  -10.9823    2.2989   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4080    0.9325   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0145   -0.1723   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8961   -1.0364   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9013   -0.3049   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4010    0.5891    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7654    0.7033    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9605    0.4137   -1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059    0.8680   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354    1.2688   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408    0.6273    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    0.7284    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    1.3840   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    1.8526   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    0.6943   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.1408    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.0816   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.0349   -0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    0.1386   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.6594    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.0406    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -2.2258   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416   -2.0929   -1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959    0.1326   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9956   -0.3581   -0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832   -0.1668   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219    0.6181   -0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    1.1169   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0217    1.8688   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2850    2.9222   -1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584    0.0067    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6660    0.2121    1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3044   -1.3488    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9814   -1.6958   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275   -1.4972    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882   -2.1661    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    1.1693   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.8901   -2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    1.4665   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    2.0027    0.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.9837    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -1.3197    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -0.1502    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    0.6391    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.5649    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -1.5939    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.5095    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -1.5803    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561   -0.7774    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -1.3841   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -0.3686    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9483   -1.2672    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6352   -1.7625    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9512    2.2741   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9932    3.0300   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7305    2.6137   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5117    0.9986   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8352    0.2570   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9176   -0.8416   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3647   -1.3981   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2689   -1.9582   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2670   -0.1608    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0034    1.5826    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5225    1.6921    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    0.8761   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167    2.3590   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    1.0609    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    1.4041    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.6401   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    2.1913   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    2.2624   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    2.6934    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    0.0146   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    1.3832    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    1.9733   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -0.6260   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.2995   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -1.4019    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -3.1002   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -2.5008   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -1.8831   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    0.5864    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568    0.3487    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6614    1.8162    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5478    1.2600   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7805    2.3593   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    3.1839   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    0.0655    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095   -0.6371    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569   -2.0838    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7016   -1.0948   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048   -2.1235   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -3.1334    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711    2.1378   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    1.6845   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    2.1800   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    1.9417    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -0.4996    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.9093    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -2.1349    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.6923    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    0.3167    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    1.7158    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.3704    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -1.0020   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -1.1262    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112118222D          

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M  END
> <DATABASE_ID>
HMDB0256102

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4C(=O)CC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)27-24(53-39)12-22-21-6-5-19-11-20(8-9-37(19,3)28(21)23(42)13-38(22,27)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-22,24-36,40-41,43-47H,5-16H2,1-4H3

> <INCHI_KEY>
VWMZIGBYZQUQOA-UHFFFAOYSA-N

> <FORMULA>
C39H62O14

> <MOLECULAR_WEIGHT>
754.911

> <EXACT_MASS>
754.413956676

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
82.17711205779945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16'-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-11'-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.8679631006666664

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485994238828596

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.93975515339581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
184.90980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16'-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-11'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256102
     RDKit          3D
Pamaqueside
115122  0  0  0  0  0  0  0  0999 V2000
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  -11.9176   -0.8416   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3647   -1.3981   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2689   -1.9582   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2670   -0.1608    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0034    1.5826    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5225    1.6921    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    0.8761   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167    2.3590   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    1.0609    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    1.4041    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.6401   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    2.1913   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    2.2624   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    2.6934    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    0.0146   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    1.3832    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    1.9733   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -0.6260   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.2995   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -1.4019    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -3.1002   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -2.5008   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -1.8831   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    0.5864    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568    0.3487    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6614    1.8162    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5478    1.2600   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7805    2.3593   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    3.1839   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    0.0655    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095   -0.6371    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569   -2.0838    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7016   -1.0948   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048   -2.1235   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -3.1334    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711    2.1378   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    1.6845   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    2.1800   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    1.9417    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -0.4996    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.9093    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -2.1349    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.6923    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    0.3167    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    1.7158    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.3704    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -1.0020   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -1.1262    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534   -2.5966    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457   -2.4824   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -1.0113   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401   -1.2986   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8754   -0.0690    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7149   -2.1537   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0555   -0.9095    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3566   -2.5560    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -2.2004    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.253  -2.072   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.408   0.591   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.642   2.146   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.432   2.325   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.970   2.415   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.661   3.791   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.815   5.077   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.277   4.988   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.586   3.612   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.431   6.275   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.106   6.185   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.506   6.454   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.043   6.543   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.735   7.919   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.272   8.009   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.118   6.722   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.427   5.346   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.890   5.256   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.273   4.059   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.810   4.149   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.655   6.812   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.963   9.385   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.888   9.206   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.198   3.880   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.816   1.128   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   52                                             
CONECT    6    5    7   51                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11    7   13   50                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   49                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   48                                                  
CONECT   29   28   30   47                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   38                                                            
CONECT   46   37                                                            
CONECT   47   29                                                            
CONECT   48   28                                                            
CONECT   49   21                                                            
CONECT   50   12                                                            
CONECT   51    6                                                            
CONECT   52    5   53                                                       
CONECT   53   52    2                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

COMPND    HMDB0256102
HETATM    1  C1  UNL     1     -10.982   2.299  -1.171  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.408   0.932  -0.646  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.014  -0.172  -1.566  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.896  -1.036  -1.100  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.901  -0.305  -0.275  1.00  0.00           C  
HETATM    6  O1  UNL     1      -9.401   0.589   0.635  1.00  0.00           O  
HETATM    7  C6  UNL     1     -10.765   0.703   0.690  1.00  0.00           C  
HETATM    8  O2  UNL     1      -7.961   0.414  -1.052  1.00  0.00           O  
HETATM    9  C7  UNL     1      -7.106   0.868  -0.051  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.735   1.269  -0.599  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.841   0.627   0.423  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.412   0.728   0.283  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.910   1.384  -0.996  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.502   1.853  -0.695  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.665   0.694  -0.311  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.729   1.141   0.083  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.631  -0.082  -0.046  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.848   0.035  -0.226  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.070   0.139  -0.434  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.756  -0.659   0.489  1.00  0.00           O  
HETATM   21  C17 UNL     1       6.012  -1.041   0.198  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.182  -2.226  -0.705  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.642  -2.093  -1.963  1.00  0.00           O  
HETATM   24  C19 UNL     1       6.896   0.133  -0.153  1.00  0.00           C  
HETATM   25  O6  UNL     1       7.996  -0.358  -0.846  1.00  0.00           O  
HETATM   26  C20 UNL     1       9.183  -0.167  -0.165  1.00  0.00           C  
HETATM   27  O7  UNL     1      10.022   0.618  -0.944  1.00  0.00           O  
HETATM   28  C21 UNL     1      11.092   1.117  -0.190  1.00  0.00           C  
HETATM   29  C22 UNL     1      12.022   1.869  -1.082  1.00  0.00           C  
HETATM   30  O8  UNL     1      11.285   2.922  -1.651  1.00  0.00           O  
HETATM   31  C23 UNL     1      11.758   0.007   0.597  1.00  0.00           C  
HETATM   32  O9  UNL     1      11.666   0.212   1.968  1.00  0.00           O  
HETATM   33  C24 UNL     1      11.304  -1.349   0.162  1.00  0.00           C  
HETATM   34  O10 UNL     1      11.981  -1.696  -1.003  1.00  0.00           O  
HETATM   35  C25 UNL     1       9.827  -1.497   0.054  1.00  0.00           C  
HETATM   36  O11 UNL     1       9.288  -2.166   1.159  1.00  0.00           O  
HETATM   37  C26 UNL     1       6.215   1.169  -0.960  1.00  0.00           C  
HETATM   38  O12 UNL     1       6.192   0.890  -2.323  1.00  0.00           O  
HETATM   39  C27 UNL     1       4.794   1.466  -0.441  1.00  0.00           C  
HETATM   40  O13 UNL     1       4.963   2.003   0.824  1.00  0.00           O  
HETATM   41  C28 UNL     1       1.151  -0.984   1.113  1.00  0.00           C  
HETATM   42  C29 UNL     1      -0.293  -1.320   1.058  1.00  0.00           C  
HETATM   43  C30 UNL     1      -1.218  -0.150   0.825  1.00  0.00           C  
HETATM   44  C31 UNL     1      -1.244   0.639   2.124  1.00  0.00           C  
HETATM   45  C32 UNL     1      -2.599  -0.565   0.398  1.00  0.00           C  
HETATM   46  C33 UNL     1      -3.248  -1.594   1.184  1.00  0.00           C  
HETATM   47  O14 UNL     1      -2.619  -2.509   1.658  1.00  0.00           O  
HETATM   48  C34 UNL     1      -4.713  -1.580   1.448  1.00  0.00           C  
HETATM   49  C35 UNL     1      -5.456  -0.777   0.422  1.00  0.00           C  
HETATM   50  C36 UNL     1      -5.488  -1.384  -0.929  1.00  0.00           C  
HETATM   51  C37 UNL     1      -6.849  -0.369   0.832  1.00  0.00           C  
HETATM   52  C38 UNL     1      -7.948  -1.267   0.450  1.00  0.00           C  
HETATM   53  C39 UNL     1      -8.635  -1.763   1.732  1.00  0.00           C  
HETATM   54  H1  UNL     1      -9.951   2.274  -1.583  1.00  0.00           H  
HETATM   55  H2  UNL     1     -10.993   3.030  -0.349  1.00  0.00           H  
HETATM   56  H3  UNL     1     -11.730   2.614  -1.911  1.00  0.00           H  
HETATM   57  H4  UNL     1     -12.512   0.999  -0.456  1.00  0.00           H  
HETATM   58  H5  UNL     1     -10.835   0.257  -2.574  1.00  0.00           H  
HETATM   59  H6  UNL     1     -11.918  -0.842  -1.682  1.00  0.00           H  
HETATM   60  H7  UNL     1      -9.365  -1.398  -2.027  1.00  0.00           H  
HETATM   61  H8  UNL     1     -10.269  -1.958  -0.612  1.00  0.00           H  
HETATM   62  H9  UNL     1     -11.267  -0.161   1.172  1.00  0.00           H  
HETATM   63  H10 UNL     1     -11.003   1.583   1.327  1.00  0.00           H  
HETATM   64  H11 UNL     1      -7.522   1.692   0.545  1.00  0.00           H  
HETATM   65  H12 UNL     1      -5.589   0.876  -1.619  1.00  0.00           H  
HETATM   66  H13 UNL     1      -5.617   2.359  -0.542  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.185   1.061   1.415  1.00  0.00           H  
HETATM   68  H15 UNL     1      -3.013   1.404   1.105  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.823   0.640  -1.821  1.00  0.00           H  
HETATM   70  H17 UNL     1      -3.568   2.191  -1.324  1.00  0.00           H  
HETATM   71  H18 UNL     1      -1.103   2.262  -1.644  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.491   2.693   0.028  1.00  0.00           H  
HETATM   73  H20 UNL     1      -0.586   0.015  -1.184  1.00  0.00           H  
HETATM   74  H21 UNL     1       0.648   1.383   1.164  1.00  0.00           H  
HETATM   75  H22 UNL     1       1.030   1.973  -0.543  1.00  0.00           H  
HETATM   76  H23 UNL     1       1.179  -0.626  -0.947  1.00  0.00           H  
HETATM   77  H24 UNL     1       4.362  -0.300  -1.448  1.00  0.00           H  
HETATM   78  H25 UNL     1       6.442  -1.402   1.201  1.00  0.00           H  
HETATM   79  H26 UNL     1       5.719  -3.100  -0.192  1.00  0.00           H  
HETATM   80  H27 UNL     1       7.248  -2.501  -0.840  1.00  0.00           H  
HETATM   81  H28 UNL     1       6.346  -1.883  -2.624  1.00  0.00           H  
HETATM   82  H29 UNL     1       7.304   0.586   0.799  1.00  0.00           H  
HETATM   83  H30 UNL     1       8.957   0.349   0.794  1.00  0.00           H  
HETATM   84  H31 UNL     1      10.661   1.816   0.554  1.00  0.00           H  
HETATM   85  H32 UNL     1      12.548   1.260  -1.820  1.00  0.00           H  
HETATM   86  H33 UNL     1      12.781   2.359  -0.412  1.00  0.00           H  
HETATM   87  H34 UNL     1      10.572   3.184  -1.007  1.00  0.00           H  
HETATM   88  H35 UNL     1      12.858   0.066   0.354  1.00  0.00           H  
HETATM   89  H36 UNL     1      11.409  -0.637   2.425  1.00  0.00           H  
HETATM   90  H37 UNL     1      11.657  -2.084   0.940  1.00  0.00           H  
HETATM   91  H38 UNL     1      12.702  -1.095  -1.248  1.00  0.00           H  
HETATM   92  H39 UNL     1       9.605  -2.123  -0.855  1.00  0.00           H  
HETATM   93  H40 UNL     1       9.384  -3.133   1.092  1.00  0.00           H  
HETATM   94  H41 UNL     1       6.771   2.138  -0.841  1.00  0.00           H  
HETATM   95  H42 UNL     1       6.400   1.685  -2.856  1.00  0.00           H  
HETATM   96  H43 UNL     1       4.409   2.180  -1.196  1.00  0.00           H  
HETATM   97  H44 UNL     1       4.075   1.942   1.284  1.00  0.00           H  
HETATM   98  H45 UNL     1       1.373  -0.500   2.085  1.00  0.00           H  
HETATM   99  H46 UNL     1       1.743  -1.909   1.029  1.00  0.00           H  
HETATM  100  H47 UNL     1      -0.550  -2.135   0.378  1.00  0.00           H  
HETATM  101  H48 UNL     1      -0.536  -1.692   2.102  1.00  0.00           H  
HETATM  102  H49 UNL     1      -2.135   0.317   2.718  1.00  0.00           H  
HETATM  103  H50 UNL     1      -1.192   1.716   1.979  1.00  0.00           H  
HETATM  104  H51 UNL     1      -0.366   0.370   2.781  1.00  0.00           H  
HETATM  105  H52 UNL     1      -2.446  -1.002  -0.639  1.00  0.00           H  
HETATM  106  H53 UNL     1      -4.942  -1.126   2.456  1.00  0.00           H  
HETATM  107  H54 UNL     1      -5.153  -2.597   1.474  1.00  0.00           H  
HETATM  108  H55 UNL     1      -5.246  -2.482  -0.810  1.00  0.00           H  
HETATM  109  H56 UNL     1      -4.706  -1.011  -1.621  1.00  0.00           H  
HETATM  110  H57 UNL     1      -6.440  -1.299  -1.459  1.00  0.00           H  
HETATM  111  H58 UNL     1      -6.875  -0.069   1.902  1.00  0.00           H  
HETATM  112  H59 UNL     1      -7.715  -2.154  -0.125  1.00  0.00           H  
HETATM  113  H60 UNL     1      -9.055  -0.909   2.293  1.00  0.00           H  
HETATM  114  H61 UNL     1      -9.357  -2.556   1.513  1.00  0.00           H  
HETATM  115  H62 UNL     1      -7.823  -2.200   2.345  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    7   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6    8   52
CONECT    6    7
CONECT    7   62   63
CONECT    8    9
CONECT    9   10   51   64
CONECT   10   11   65   66
CONECT   11   12   49   67
CONECT   12   13   45   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   43   73
CONECT   16   17   74   75
CONECT   17   18   41   76
CONECT   18   19
CONECT   19   20   39   77
CONECT   20   21
CONECT   21   22   24   78
CONECT   22   23   79   80
CONECT   23   81
CONECT   24   25   37   82
CONECT   25   26
CONECT   26   27   35   83
CONECT   27   28
CONECT   28   29   31   84
CONECT   29   30   85   86
CONECT   30   87
CONECT   31   32   33   88
CONECT   32   89
CONECT   33   34   35   90
CONECT   34   91
CONECT   35   36   92
CONECT   36   93
CONECT   37   38   39   94
CONECT   38   95
CONECT   39   40   96
CONECT   40   97
CONECT   41   42   98   99
CONECT   42   43  100  101
CONECT   43   44   45
CONECT   44  102  103  104
CONECT   45   46  105
CONECT   46   47   47   48
CONECT   48   49  106  107
CONECT   49   50   51
CONECT   50  108  109  110
CONECT   51   52  111
CONECT   52   53  112
CONECT   53  113  114  115
END

HMDB0256102
     RDKit          3D
Pamaqueside
115122  0  0  0  0  0  0  0  0999 V2000
  -10.9823    2.2989   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4080    0.9325   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0145   -0.1723   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8961   -1.0364   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9013   -0.3049   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4010    0.5891    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7654    0.7033    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9605    0.4137   -1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059    0.8680   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354    1.2688   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408    0.6273    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    0.7284    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    1.3840   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    1.8526   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    0.6943   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.1408    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.0816   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.0349   -0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    0.1386   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.6594    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -1.0406    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -2.2258   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416   -2.0929   -1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959    0.1326   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9956   -0.3581   -0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832   -0.1668   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219    0.6181   -0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    1.1169   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0217    1.8688   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2850    2.9222   -1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584    0.0067    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6660    0.2121    1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3044   -1.3488    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9814   -1.6958   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275   -1.4972    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882   -2.1661    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    1.1693   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.8901   -2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    1.4665   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    2.0027    0.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.9837    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -1.3197    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -0.1502    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    0.6391    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.5649    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -1.5939    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.5095    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -1.5803    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561   -0.7774    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -1.3841   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -0.3686    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9483   -1.2672    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6352   -1.7625    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9512    2.2741   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9932    3.0300   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7305    2.6137   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5117    0.9986   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8352    0.2570   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9176   -0.8416   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3647   -1.3981   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2689   -1.9582   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2670   -0.1608    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0034    1.5826    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5225    1.6921    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    0.8761   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167    2.3590   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    1.0609    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    1.4041    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.6401   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    2.1913   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    2.2624   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    2.6934    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    0.0146   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    1.3832    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    1.9733   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -0.6260   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.2995   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -1.4019    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -3.1002   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -2.5008   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -1.8831   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    0.5864    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568    0.3487    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6614    1.8162    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5478    1.2600   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7805    2.3593   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    3.1839   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    0.0655    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095   -0.6371    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569   -2.0838    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7016   -1.0948   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048   -2.1235   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -3.1334    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711    2.1378   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    1.6845   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    2.1800   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    1.9417    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -0.4996    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.9093    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -2.1349    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.6923    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    0.3167    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    1.7158    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.3704    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -1.0020   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -1.1262    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534   -2.5966    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457   -2.4824   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -1.0113   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401   -1.2986   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8754   -0.0690    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7149   -2.1537   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0555   -0.9095    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3566   -2.5560    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -2.2004    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₄

Average Molecular Weight

754.911

Monoisotopic Molecular Weight

754.413956676

IUPAC Name

16'-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-11'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4C(=O)CC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)27-24(53-39)12-22-21-6-5-19-11-20(8-9-37(19,3)28(21)23(42)13-38(22,27)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-22,24-36,40-41,43-47H,5-16H2,1-4H3

InChI Key

VWMZIGBYZQUQOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oxosteroid
11-oxosteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.51	ALOGPS
logP	0.87	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.91 m³·mol⁻¹	ChemAxon
Polarizability	82.18 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	304.39	30932474
DeepCCS	[M+Na]+	278.885	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pamaqueside	CC1C2C(CC3C4CCC5CC(CCC5(C)C4C(=O)CC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	3776.0	Standard polar	33892256
Pamaqueside	CC1C2C(CC3C4CCC5CC(CCC5(C)C4C(=O)CC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	4905.7	Standard non polar	33892256
Pamaqueside	CC1C2C(CC3C4CCC5CC(CCC5(C)C4C(=O)CC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	5780.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamaqueside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10631502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21883925

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pamaqueside (HMDB0256102)

MOL for HMDB0256102 (Pamaqueside)

3D MOL for HMDB0256102 (Pamaqueside)

3D SDF for HMDB0256102 (Pamaqueside)

3D-SDF for HMDB0256102 (Pamaqueside)

PDB for HMDB0256102 (Pamaqueside)

3D PDB for HMDB0256102 (Pamaqueside)

SMILES for HMDB0256102 (Pamaqueside)

INCHI for HMDB0256102 (Pamaqueside)

Structure for HMDB0256102 (Pamaqueside)

3D Structure for HMDB0256102 (Pamaqueside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra