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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:22:20 UTC

Update Date

2022-03-07 02:55:12 UTC

HMDB ID

HMDB0037126

Secondary Accession Numbers

HMDB37126

Metabolite Identification

Common Name

Pisumoside A

Description

Pisumoside A belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Pisumoside A.

Structure

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


  Mrv0541 05061309352D          

 59 65  0  0  0  0            999 V2000
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5098    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8489    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1527    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212    2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973    1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    2.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745   -0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096   -2.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363    0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5803    2.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   -0.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    3.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251    2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    1.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525   -1.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545    0.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  4  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 28  1  0  0  0  0
 35  1  1  0  0  0  0
 35  5  1  0  0  0  0
 35 18  1  0  0  0  0
 35 29  1  0  0  0  0
 36  2  1  0  0  0  0
 36  6  1  0  0  0  0
 36 29  1  0  0  0  0
 36 34  1  0  0  0  0
 37  8  1  0  0  0  0
 37 13  1  0  0  0  0
 37 18  1  0  0  0  0
 37 30  1  0  0  0  0
 38  7  1  0  0  0  0
 38 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39  9  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 19  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 48 25  1  0  0  0  0
 49 26  1  0  0  0  0
 50 27  1  0  0  0  0
 51 30  1  0  0  0  0
 52 34  2  0  0  0  0
 53 38  1  0  0  0  0
 54 12  1  0  0  0  0
 54 31  1  0  0  0  0
 55 15  1  0  0  0  0
 55 31  1  0  0  0  0
 56 16  1  0  0  0  0
 56 32  1  0  0  0  0
 57 17  1  0  0  0  0
 57 33  1  0  0  0  0
 58 28  1  0  0  0  0
 58 32  1  0  0  0  0
 59 33  1  0  0  0  0
 59 34  1  0  0  0  0
M  END

HMDB0037126
     RDKit          3D
Pisumoside A
121127  0  0  0  0  0  0  0  0999 V2000
   -1.3095   -2.7674    3.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -1.2776    2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.1046    2.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -0.3754    2.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -1.6814    1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674   -1.5402    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -2.6677    0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -3.4129   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -3.2311   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4033   -3.9779   -2.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9686   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -3.2372   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -1.5271   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.1990   -2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -0.6973   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.0934   -0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    1.1518   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6921    1.2444   -2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0607    2.5181   -2.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    3.3479   -3.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    2.7116   -4.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438    3.2581   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236    4.1176   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3768    2.2080   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1170    2.8954    0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3543    1.2958    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8721    0.0314    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -0.4895    4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    0.8693    4.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    1.0002    3.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -0.2926    2.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -1.1750    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.7512    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -1.6076    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -0.9240   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.1254    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.7770   -0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.9503    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.3506   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.4323   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    0.5938   -2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.6390   -2.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881    0.8798   -2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811    2.0394   -2.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542    2.5484   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    3.5655   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849    4.0726   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    1.5510   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    1.6464    0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559    0.1447   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0693   -0.6879   -0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400   -0.1888   -2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -1.4665   -2.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.2895    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -0.6298    0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.9579    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    0.7444    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.1243    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602   -1.4794    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -3.3031    3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -2.8852    4.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -3.3021    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169   -0.8781    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529   -4.5065   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3301   -3.5314   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984   -2.1882   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457   -4.7212   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -3.5735   -2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -3.2331   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -1.4507   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.0656   -3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -0.0350   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    2.1649   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680    2.4736   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936    4.3635   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    3.4581   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    3.0947   -4.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5599    3.8656   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021    4.7251   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0944    1.5987   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2408    2.3282    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644    1.7360    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9273   -0.5090   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -0.3350    4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -1.1429    5.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.3232    5.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    1.4912    3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3199    4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    1.7823    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.7707    4.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -2.2059    3.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.2688    3.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    0.1988    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -2.4865    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.5635   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -2.8796    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -3.4926   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    0.7313   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -0.8949   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -1.4828   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.6565   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    1.6018   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    1.1523   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7628    3.1403   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    4.8496    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0475    1.8820   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9005   -0.0167   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7126   -1.7989   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925   -1.6025    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    1.7151    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59121  1  0
M  END


  Mrv0541 05061309352D          

 59 65  0  0  0  0            999 V2000
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5098    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8878   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5803    2.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   -0.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0545   -0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4843    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    1.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525   -1.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545    0.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
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 18  4  1  0  0  0  0
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 26 23  1  0  0  0  0
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 31 25  1  0  0  0  0
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 33 28  1  0  0  0  0
 35  1  1  0  0  0  0
 35  5  1  0  0  0  0
 35 18  1  0  0  0  0
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 36  2  1  0  0  0  0
 36  6  1  0  0  0  0
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 37  8  1  0  0  0  0
 37 13  1  0  0  0  0
 37 18  1  0  0  0  0
 37 30  1  0  0  0  0
 38  7  1  0  0  0  0
 38 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39  9  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 19  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 48 25  1  0  0  0  0
 49 26  1  0  0  0  0
 50 27  1  0  0  0  0
 51 30  1  0  0  0  0
 52 34  2  0  0  0  0
 53 38  1  0  0  0  0
 54 12  1  0  0  0  0
 54 31  1  0  0  0  0
 55 15  1  0  0  0  0
 55 31  1  0  0  0  0
 56 16  1  0  0  0  0
 56 32  1  0  0  0  0
 57 17  1  0  0  0  0
 57 33  1  0  0  0  0
 58 28  1  0  0  0  0
 58 32  1  0  0  0  0
 59 33  1  0  0  0  0
 59 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037126

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC(C)(C1C(O)C(O)C13CC(COC4OC(CO)C(O)C(O)C4O)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O21/c1-35-5-3-6-36(2,34(52)59-33-28(24(47)21(44)17(11-41)57-33)58-32-26(49)23(46)20(43)16(10-40)56-32)29(35)27(50)30(51)37-8-14(38(53,13-37)7-4-18(35)37)12-54-31-25(48)22(45)19(42)15(9-39)55-31/h14-33,39-51,53H,3-13H2,1-2H3

> <INCHI_KEY>
KOGDNIPXKVTMKI-UHFFFAOYSA-N

> <FORMULA>
C38H62O21

> <MOLECULAR_WEIGHT>
854.8863

> <EXACT_MASS>
854.378359046

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
86.50728579357987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-5,9-dimethyl-14-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-5.514399137999998

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.313447517274803

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84748914533612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772988416696

> <JCHEM_POLAR_SURFACE_AREA>
355.6700000000001

> <JCHEM_REFRACTIVITY>
191.07890000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-5,9-dimethyl-14-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037126
     RDKit          3D
Pisumoside A
121127  0  0  0  0  0  0  0  0999 V2000
   -1.3095   -2.7674    3.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -1.2776    2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.1046    2.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -0.3754    2.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -1.6814    1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674   -1.5402    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -2.6677    0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -3.4129   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -3.2311   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4033   -3.9779   -2.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9686   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -3.2372   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -1.5271   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.1990   -2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -0.6973   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.0934   -0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    1.1518   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6921    1.2444   -2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0607    2.5181   -2.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    3.3479   -3.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    2.7116   -4.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438    3.2581   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236    4.1176   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3768    2.2080   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1170    2.8954    0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3543    1.2958    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8721    0.0314    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -0.4895    4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    0.8693    4.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    1.0002    3.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -0.2926    2.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -1.1750    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.7512    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -1.6076    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -0.9240   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.1254    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.7770   -0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.9503    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.3506   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.478   3.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.305  -0.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.468   3.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.934   4.182   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.964   3.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.932   1.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.356   4.479   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.762   0.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.910   4.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.618   1.511   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.025  -4.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.081   1.541   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.386   2.379   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.599   1.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.925   3.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.319   2.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.091  -2.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.392   2.605   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.457   1.939   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.385   3.876   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.456  -2.165   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.471   0.755   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.085   4.702   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.522  -0.626   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.954   1.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.720   3.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.354  -0.395   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.223   0.200   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.389   0.760   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.844  -0.084   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.422   2.462   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.654   2.451   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.857  -0.512   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.192  -0.398   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.925   2.229   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.893   0.428   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.274   1.385   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.310   3.248   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.428   4.306   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      19.552  -0.028   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.325  -5.242   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.974   1.677   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      19.750   4.588   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.756  -2.991   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.004  -0.690   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.151   6.241   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.888   0.086   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.968  -0.166   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.420   4.816   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.837  -1.858   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.849  -1.260   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.126  -1.936   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.023   4.093   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.904   2.724   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.407   3.646   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.953   1.625   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.791  -2.051   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      14.288   1.739   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.558   0.314   0.000  0.00  0.00           O+0
CONECT    1   35                                                            
CONECT    2   36                                                            
CONECT    3    5    6                                                       
CONECT    4    7   18                                                       
CONECT    5    3   35                                                       
CONECT    6    3   36                                                       
CONECT    7    4   38                                                       
CONECT    8   14   37                                                       
CONECT    9   15   39                                                       
CONECT   10   16   40                                                       
CONECT   11   17   41                                                       
CONECT   12   14   54                                                       
CONECT   13   37   38                                                       
CONECT   14    8   12   38                                                  
CONECT   15    9   19   55                                                  
CONECT   16   10   20   56                                                  
CONECT   17   11   21   57                                                  
CONECT   18    4   35   37                                                  
CONECT   19   15   22   42                                                  
CONECT   20   16   23   43                                                  
CONECT   21   17   24   44                                                  
CONECT   22   19   25   45                                                  
CONECT   23   20   26   46                                                  
CONECT   24   21   28   47                                                  
CONECT   25   22   31   48                                                  
CONECT   26   23   32   49                                                  
CONECT   27   29   30   50                                                  
CONECT   28   24   33   58                                                  
CONECT   29   27   35   36                                                  
CONECT   30   27   37   51                                                  
CONECT   31   25   54   55                                                  
CONECT   32   26   56   58                                                  
CONECT   33   28   57   59                                                  
CONECT   34   36   52   59                                                  
CONECT   35    1    5   18   29                                             
CONECT   36    2    6   29   34                                             
CONECT   37    8   13   18   30                                             
CONECT   38    7   13   14   53                                             
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   30                                                            
CONECT   52   34                                                            
CONECT   53   38                                                            
CONECT   54   12   31                                                       
CONECT   55   15   31                                                       
CONECT   56   16   32                                                       
CONECT   57   17   33                                                       
CONECT   58   28   32                                                       
CONECT   59   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

COMPND    HMDB0037126
HETATM    1  C1  UNL     1      -1.309  -2.767   3.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.422  -1.278   2.917  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.766  -1.105   2.319  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.615  -0.375   2.900  1.00  0.00           O  
HETATM    5  O2  UNL     1      -3.193  -1.681   1.157  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.467  -1.540   0.583  1.00  0.00           C  
HETATM    7  O3  UNL     1      -5.245  -2.668   0.542  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.151  -3.413  -0.602  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.433  -3.231  -1.384  1.00  0.00           C  
HETATM   10  O4  UNL     1      -6.403  -3.978  -2.574  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.029  -2.969  -1.501  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.797  -3.237  -0.897  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.085  -1.527  -1.884  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.806  -1.199  -2.348  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.498  -0.697  -0.684  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.481   0.093  -0.830  1.00  0.00           O  
HETATM   17  C10 UNL     1      -6.132   1.152  -0.908  1.00  0.00           C  
HETATM   18  O8  UNL     1      -6.692   1.244  -2.220  1.00  0.00           O  
HETATM   19  C11 UNL     1      -7.061   2.518  -2.559  1.00  0.00           C  
HETATM   20  C12 UNL     1      -5.892   3.348  -3.033  1.00  0.00           C  
HETATM   21  O9  UNL     1      -5.350   2.712  -4.169  1.00  0.00           O  
HETATM   22  C13 UNL     1      -7.744   3.258  -1.440  1.00  0.00           C  
HETATM   23  O10 UNL     1      -6.924   4.118  -0.755  1.00  0.00           O  
HETATM   24  C14 UNL     1      -8.377   2.208  -0.572  1.00  0.00           C  
HETATM   25  O11 UNL     1      -9.117   2.895   0.409  1.00  0.00           O  
HETATM   26  C15 UNL     1      -7.354   1.296   0.040  1.00  0.00           C  
HETATM   27  O12 UNL     1      -7.872   0.031   0.320  1.00  0.00           O  
HETATM   28  C16 UNL     1      -1.414  -0.489   4.213  1.00  0.00           C  
HETATM   29  C17 UNL     1      -0.844   0.869   4.093  1.00  0.00           C  
HETATM   30  C18 UNL     1       0.484   1.000   3.458  1.00  0.00           C  
HETATM   31  C19 UNL     1       0.908  -0.293   2.730  1.00  0.00           C  
HETATM   32  C20 UNL     1       1.451  -1.175   3.790  1.00  0.00           C  
HETATM   33  C21 UNL     1      -0.349  -0.751   2.027  1.00  0.00           C  
HETATM   34  C22 UNL     1      -0.068  -1.608   0.831  1.00  0.00           C  
HETATM   35  O13 UNL     1      -0.259  -0.924  -0.396  1.00  0.00           O  
HETATM   36  C23 UNL     1       1.343  -2.125   0.755  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.456  -2.777  -0.497  1.00  0.00           O  
HETATM   38  C24 UNL     1       2.295  -0.950   0.709  1.00  0.00           C  
HETATM   39  C25 UNL     1       2.424  -0.351  -0.675  1.00  0.00           C  
HETATM   40  C26 UNL     1       3.926  -0.432  -1.045  1.00  0.00           C  
HETATM   41  C27 UNL     1       4.279   0.594  -2.045  1.00  0.00           C  
HETATM   42  O15 UNL     1       5.483   0.639  -2.488  1.00  0.00           O  
HETATM   43  C28 UNL     1       6.688   0.880  -2.113  1.00  0.00           C  
HETATM   44  O16 UNL     1       7.281   2.039  -2.744  1.00  0.00           O  
HETATM   45  C29 UNL     1       8.254   2.548  -1.898  1.00  0.00           C  
HETATM   46  C30 UNL     1       7.606   3.565  -0.961  1.00  0.00           C  
HETATM   47  O17 UNL     1       8.585   4.073  -0.115  1.00  0.00           O  
HETATM   48  C31 UNL     1       8.961   1.551  -1.045  1.00  0.00           C  
HETATM   49  O18 UNL     1       8.579   1.646   0.314  1.00  0.00           O  
HETATM   50  C32 UNL     1       8.956   0.145  -1.547  1.00  0.00           C  
HETATM   51  O19 UNL     1       9.069  -0.688  -0.424  1.00  0.00           O  
HETATM   52  C33 UNL     1       7.740  -0.189  -2.369  1.00  0.00           C  
HETATM   53  O20 UNL     1       7.325  -1.467  -2.042  1.00  0.00           O  
HETATM   54  C34 UNL     1       4.491  -0.289   0.324  1.00  0.00           C  
HETATM   55  O21 UNL     1       5.828  -0.630   0.481  1.00  0.00           O  
HETATM   56  C35 UNL     1       4.083   0.958   1.017  1.00  0.00           C  
HETATM   57  C36 UNL     1       3.157   0.744   2.203  1.00  0.00           C  
HETATM   58  C37 UNL     1       1.892   0.124   1.688  1.00  0.00           C  
HETATM   59  C38 UNL     1       3.660  -1.479   0.933  1.00  0.00           C  
HETATM   60  H1  UNL     1      -2.288  -3.303   3.091  1.00  0.00           H  
HETATM   61  H2  UNL     1      -1.117  -2.885   4.318  1.00  0.00           H  
HETATM   62  H3  UNL     1      -0.600  -3.302   2.582  1.00  0.00           H  
HETATM   63  H4  UNL     1      -5.017  -0.878   1.332  1.00  0.00           H  
HETATM   64  H5  UNL     1      -5.053  -4.506  -0.450  1.00  0.00           H  
HETATM   65  H6  UNL     1      -7.330  -3.531  -0.786  1.00  0.00           H  
HETATM   66  H7  UNL     1      -6.598  -2.188  -1.714  1.00  0.00           H  
HETATM   67  H8  UNL     1      -7.046  -4.721  -2.560  1.00  0.00           H  
HETATM   68  H9  UNL     1      -4.014  -3.573  -2.446  1.00  0.00           H  
HETATM   69  H10 UNL     1      -2.117  -3.233  -1.591  1.00  0.00           H  
HETATM   70  H11 UNL     1      -4.838  -1.451  -2.704  1.00  0.00           H  
HETATM   71  H12 UNL     1      -2.857  -1.066  -3.337  1.00  0.00           H  
HETATM   72  H13 UNL     1      -3.564  -0.035  -0.514  1.00  0.00           H  
HETATM   73  H14 UNL     1      -5.657   2.165  -0.800  1.00  0.00           H  
HETATM   74  H15 UNL     1      -7.768   2.474  -3.419  1.00  0.00           H  
HETATM   75  H16 UNL     1      -6.194   4.364  -3.345  1.00  0.00           H  
HETATM   76  H17 UNL     1      -5.093   3.458  -2.291  1.00  0.00           H  
HETATM   77  H18 UNL     1      -4.485   3.095  -4.437  1.00  0.00           H  
HETATM   78  H19 UNL     1      -8.560   3.866  -1.878  1.00  0.00           H  
HETATM   79  H20 UNL     1      -7.402   4.725  -0.165  1.00  0.00           H  
HETATM   80  H21 UNL     1      -9.094   1.599  -1.171  1.00  0.00           H  
HETATM   81  H22 UNL     1      -9.241   2.328   1.200  1.00  0.00           H  
HETATM   82  H23 UNL     1      -7.064   1.736   1.006  1.00  0.00           H  
HETATM   83  H24 UNL     1      -7.927  -0.509  -0.522  1.00  0.00           H  
HETATM   84  H25 UNL     1      -2.488  -0.335   4.557  1.00  0.00           H  
HETATM   85  H26 UNL     1      -0.999  -1.143   5.003  1.00  0.00           H  
HETATM   86  H27 UNL     1      -0.814   1.323   5.106  1.00  0.00           H  
HETATM   87  H28 UNL     1      -1.607   1.491   3.531  1.00  0.00           H  
HETATM   88  H29 UNL     1       1.279   1.320   4.181  1.00  0.00           H  
HETATM   89  H30 UNL     1       0.453   1.782   2.671  1.00  0.00           H  
HETATM   90  H31 UNL     1       1.324  -0.771   4.845  1.00  0.00           H  
HETATM   91  H32 UNL     1       1.113  -2.206   3.820  1.00  0.00           H  
HETATM   92  H33 UNL     1       2.582  -1.269   3.761  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.796   0.199   1.596  1.00  0.00           H  
HETATM   94  H35 UNL     1      -0.760  -2.487   0.740  1.00  0.00           H  
HETATM   95  H36 UNL     1      -0.387  -1.563  -1.136  1.00  0.00           H  
HETATM   96  H37 UNL     1       1.590  -2.880   1.506  1.00  0.00           H  
HETATM   97  H38 UNL     1       0.772  -3.493  -0.535  1.00  0.00           H  
HETATM   98  H39 UNL     1       2.180   0.731  -0.678  1.00  0.00           H  
HETATM   99  H40 UNL     1       1.877  -0.895  -1.451  1.00  0.00           H  
HETATM  100  H41 UNL     1       4.041  -1.483  -1.423  1.00  0.00           H  
HETATM  101  H42 UNL     1       3.461   0.657  -2.853  1.00  0.00           H  
HETATM  102  H43 UNL     1       4.055   1.602  -1.517  1.00  0.00           H  
HETATM  103  H44 UNL     1       6.772   1.152  -1.045  1.00  0.00           H  
HETATM  104  H45 UNL     1       8.980   3.128  -2.540  1.00  0.00           H  
HETATM  105  H46 UNL     1       7.219   4.433  -1.546  1.00  0.00           H  
HETATM  106  H47 UNL     1       6.763   3.140  -0.412  1.00  0.00           H  
HETATM  107  H48 UNL     1       8.228   4.850   0.354  1.00  0.00           H  
HETATM  108  H49 UNL     1      10.047   1.882  -1.014  1.00  0.00           H  
HETATM  109  H50 UNL     1       9.293   1.295   0.902  1.00  0.00           H  
HETATM  110  H51 UNL     1       9.901  -0.017  -2.137  1.00  0.00           H  
HETATM  111  H52 UNL     1       9.650  -1.454  -0.660  1.00  0.00           H  
HETATM  112  H53 UNL     1       8.057  -0.199  -3.433  1.00  0.00           H  
HETATM  113  H54 UNL     1       7.713  -1.799  -1.201  1.00  0.00           H  
HETATM  114  H55 UNL     1       5.892  -1.603   0.546  1.00  0.00           H  
HETATM  115  H56 UNL     1       3.601   1.715   0.389  1.00  0.00           H  
HETATM  116  H57 UNL     1       5.001   1.456   1.444  1.00  0.00           H  
HETATM  117  H58 UNL     1       2.929   1.743   2.593  1.00  0.00           H  
HETATM  118  H59 UNL     1       3.711   0.188   2.945  1.00  0.00           H  
HETATM  119  H60 UNL     1       1.378   0.928   1.086  1.00  0.00           H  
HETATM  120  H61 UNL     1       4.002  -1.700   1.919  1.00  0.00           H  
HETATM  121  H62 UNL     1       3.855  -2.314   0.252  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   28   33
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   15   63
CONECT    7    8
CONECT    8    9   11   64
CONECT    9   10   65   66
CONECT   10   67
CONECT   11   12   13   68
CONECT   12   69
CONECT   13   14   15   70
CONECT   14   71
CONECT   15   16   72
CONECT   16   17
CONECT   17   18   26   73
CONECT   18   19
CONECT   19   20   22   74
CONECT   20   21   75   76
CONECT   21   77
CONECT   22   23   24   78
CONECT   23   79
CONECT   24   25   26   80
CONECT   25   81
CONECT   26   27   82
CONECT   27   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   33   58
CONECT   32   90   91   92
CONECT   33   34   93
CONECT   34   35   36   94
CONECT   35   95
CONECT   36   37   38   96
CONECT   37   97
CONECT   38   39   58   59
CONECT   39   40   98   99
CONECT   40   41   54  100
CONECT   41   42  101  102
CONECT   42   43
CONECT   43   44   52  103
CONECT   44   45
CONECT   45   46   48  104
CONECT   46   47  105  106
CONECT   47  107
CONECT   48   49   50  108
CONECT   49  109
CONECT   50   51   52  110
CONECT   51  111
CONECT   52   53  112
CONECT   53  113
CONECT   54   55   56   59
CONECT   55  114
CONECT   56   57  115  116
CONECT   57   58  117  118
CONECT   58  119
CONECT   59  120  121
END

HMDB0037126
     RDKit          3D
Pisumoside A
121127  0  0  0  0  0  0  0  0999 V2000
   -1.3095   -2.7674    3.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -1.2776    2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.1046    2.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -0.3754    2.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -1.6814    1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674   -1.5402    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -2.6677    0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -3.4129   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -3.2311   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4033   -3.9779   -2.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9686   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -3.2372   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -1.5271   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -1.1990   -2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -0.6973   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.0934   -0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    1.1518   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6921    1.2444   -2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0607    2.5181   -2.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    3.3479   -3.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    2.7116   -4.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438    3.2581   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236    4.1176   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3768    2.2080   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1170    2.8954    0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3543    1.2958    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8721    0.0314    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -0.4895    4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    0.8693    4.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    1.0002    3.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -0.2926    2.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -1.1750    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.7512    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -1.6076    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -0.9240   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.1254    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.7770   -0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.9503    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.3506   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.4323   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    0.5938   -2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.6390   -2.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881    0.8798   -2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811    2.0394   -2.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542    2.5484   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    3.5655   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849    4.0726   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    1.5510   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    1.6464    0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559    0.1447   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0693   -0.6879   -0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400   -0.1888   -2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -1.4665   -2.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.2895    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -0.6298    0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.9579    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    0.7444    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.1243    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602   -1.4794    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -3.3031    3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -2.8852    4.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -3.3021    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169   -0.8781    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529   -4.5065   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3301   -3.5314   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984   -2.1882   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457   -4.7212   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -3.5735   -2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -3.2331   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -1.4507   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.0656   -3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -0.0350   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    2.1649   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680    2.4736   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936    4.3635   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    3.4581   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    3.0947   -4.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5599    3.8656   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021    4.7251   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0944    1.5987   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2408    2.3282    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644    1.7360    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9273   -0.5090   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -0.3350    4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -1.1429    5.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.3232    5.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    1.4912    3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3199    4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    1.7823    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.7707    4.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -2.2059    3.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.2688    3.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    0.1988    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -2.4865    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.5635   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -2.8796    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -3.4926   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    0.7313   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -0.8949   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -1.4828   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.6565   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    1.6018   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    1.1523   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    3.1282   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    4.4326   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628    3.1403   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    4.8496    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0475    1.8820   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2935    1.2954    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9005   -0.0167   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496   -1.4541   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0566   -0.1988   -3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126   -1.7989   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925   -1.6025    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    1.7151    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.4563    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    1.7433    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.1877    2.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    0.9276    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -1.7001    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -2.3143    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
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  8  9  1  0
  9 10  1  0
  8 11  1  0
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 49109  1  0
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 52112  1  0
 53113  1  0
 55114  1  0
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 58119  1  0
 59120  1  0
 59121  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-Pisumoside a	HMDB
4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-5,9-dimethyl-14-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid	Generator
Pisumoside a	MeSH

Chemical Formula

C₃₈H₆₂O₂₁

Average Molecular Weight

854.8863

Monoisotopic Molecular Weight

854.378359046

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-5,9-dimethyl-14-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

Traditional Name

CAS Registry Number

333334-42-2

SMILES

CC12CCCC(C)(C1C(O)C(O)C13CC(COC4OC(CO)C(O)C(O)C4O)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H62O21/c1-35-5-3-6-36(2,34(52)59-33-28(24(47)21(44)17(11-41)57-33)58-32-26(49)23(46)20(43)16(10-40)56-32)29(35)27(50)30(51)37-8-14(38(53,13-37)7-4-18(35)37)12-54-31-25(48)22(45)19(42)15(9-39)55-31/h14-33,39-51,53H,3-13H2,1-2H3

InChI Key

KOGDNIPXKVTMKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Kaurane diterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037126)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037126)

Source

Endogenous

Endogenous (HMDB: HMDB0037126)

Plant

Fabaceae (HMDB: HMDB0037126)

Animal

Animal (HMDB: HMDB0037126)

Exogenous

Food

Food (HMDB: HMDB0037126)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037126)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037126)

Cellular process

Cell signaling (HMDB: HMDB0037126)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037126)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037126)

Nutrient

Nutrient (HMDB: HMDB0037126)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037126)

Emulsifier (HMDB: HMDB0037126)

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
Water Solubility	17.3 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-5.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	355.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	191.08 m³·mol⁻¹	ChemAxon
Polarizability	86.51 Å³	ChemAxon
Number of Rings	7	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]-	310.929	30932474
DeepCCS	[M+Na]+	284.864	30932474
AllCCS	[M+H]+	270.7	32859911
AllCCS	[M+H-H2O]+	271.1	32859911
AllCCS	[M+NH4]+	270.3	32859911
AllCCS	[M+Na]+	270.1	32859911
AllCCS	[M-H]-	275.1	32859911
AllCCS	[M+Na-2H]-	279.5	32859911
AllCCS	[M+HCOO]-	284.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pisumoside A	CC12CCCC(C)(C1C(O)C(O)C13CC(COC4OC(CO)C(O)C(O)C4O)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	3902.0	Standard polar	33892256
Pisumoside A	CC12CCCC(C)(C1C(O)C(O)C13CC(COC4OC(CO)C(O)C(O)C4O)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	5949.5	Standard non polar	33892256
Pisumoside A	CC12CCCC(C)(C1C(O)C(O)C13CC(COC4OC(CO)C(O)C(O)C4O)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	6649.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 10V, Positive-QTOF	splash10-03fr-0102197060-ace79da7cde0fbd46d9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 20V, Positive-QTOF	splash10-01t9-0204198010-ac0f50611de8d13a7f84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 40V, Positive-QTOF	splash10-03fr-0604095110-4af6d86b793d04c9fb3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 10V, Negative-QTOF	splash10-0iti-0300185290-ab2c98772ecc9a2ee78b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 20V, Negative-QTOF	splash10-0200-1901155130-7b04b662739c128e67da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 40V, Negative-QTOF	splash10-004i-4900153200-4df5af1bedc6cef9c3c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 10V, Positive-QTOF	splash10-0a4i-0000002090-98cf46f67e1e80ed7bbb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 20V, Positive-QTOF	splash10-0a4r-1200015290-2fd10e9b168bdf0727c4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 40V, Positive-QTOF	splash10-0a4u-9300000800-4b57324ca4f0b82d2066	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 10V, Negative-QTOF	splash10-0udi-0000001290-33ac301a36614d7c237d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 20V, Negative-QTOF	splash10-0ukc-6000007590-ac1791ca388b0330a5c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside A 40V, Negative-QTOF	splash10-052f-9000012300-ea9edb3fc54abf5bf701	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016120

KNApSAcK ID

C00033308

Chemspider ID

20127044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20831779

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
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Showing metabocard for Pisumoside A (HMDB0037126)

MOL for HMDB0037126 (Pisumoside A)

3D MOL for HMDB0037126 (Pisumoside A)

3D SDF for HMDB0037126 (Pisumoside A)

3D-SDF for HMDB0037126 (Pisumoside A)

PDB for HMDB0037126 (Pisumoside A)

3D PDB for HMDB0037126 (Pisumoside A)

SMILES for HMDB0037126 (Pisumoside A)

INCHI for HMDB0037126 (Pisumoside A)

Structure for HMDB0037126 (Pisumoside A)

3D Structure for HMDB0037126 (Pisumoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra