Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:22:15 UTC

Update Date

2022-03-07 02:55:12 UTC

HMDB ID

HMDB0037125

Secondary Accession Numbers

HMDB37125

Metabolite Identification

Common Name

Pisumoside B

Description

Pisumoside B belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Pisumoside B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061309352D          

 48 53  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
    0.0436    0.8253    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
    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
    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
    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
    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
    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
    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
   -0.4843    1.4593    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
   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
    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
    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
    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
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 29  1  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 29 24  1  0  0  0  0
 30  2  1  0  0  0  0
 30  6  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31  8  1  0  0  0  0
 31 12  1  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
 32  7  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 25  1  0  0  0  0
 43 28  2  0  0  0  0
 44 32  1  0  0  0  0
 45 14  1  0  0  0  0
 45 26  1  0  0  0  0
 46 15  1  0  0  0  0
 46 27  1  0  0  0  0
 47 23  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  1  0  0  0  0
 48 28  1  0  0  0  0
M  END

HMDB0037125
     RDKit          3D
Pisumoside B
100105  0  0  0  0  0  0  0  0999 V2000
   -0.0445   -1.4534   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.6026   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.6809   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    1.7658   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    0.7522    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    1.9229   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    2.3451    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    3.6320    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    3.8355    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    3.5418    3.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    4.1620   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    5.2647   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    3.2268   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    3.4645   -2.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    1.7881   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    1.2375   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642    0.0511   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -1.0006    0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -1.9642    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -3.2855    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -4.2549    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -2.2632   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862   -2.7203   -1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804   -1.0092   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3678   -1.1629   -1.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711    0.1368   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9630    1.3630   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.2459    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -2.0169    1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -2.6465    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6081   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -2.2962   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.3613   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    0.7690    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    1.0480    1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.6924    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    1.9688    1.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -0.0577    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    0.6053   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    0.1953   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625    1.4074   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    1.0744   -1.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -0.6592    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -0.5709    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -2.0951    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -2.2781   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -1.4576    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -0.1184    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -2.4951   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -1.2875   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.0729   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    2.7313   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    4.2815    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    3.2583    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    4.9030    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    2.5938    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    4.6247   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    6.1131   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    3.3594   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    2.8312   -2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    1.1928   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -0.2506   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -1.7594    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -3.5805    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -3.1027    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707   -3.8791    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909   -3.0414   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -2.7813   -2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -0.8454   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041   -0.7963   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1060    0.0373    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9143    1.5024   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.5255    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -1.9545    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.8849    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -1.4796    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -3.2202    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -3.4076    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -2.9835   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -3.0026   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -1.5746   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.0139   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    1.7334   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.9129    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    0.1953    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    2.1669    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    1.7046   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    0.4279   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -0.4257   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.9330   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    2.0296   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630    1.4995   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -1.0971    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809   -2.5780   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -2.6007    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -3.3883   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -1.9799   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -1.8820    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    0.8760    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -0.8196    2.0998 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 43 48  1  0
 33  2  1  0
 47 38  1  0
 15  6  1  0
 26 17  1  0
 47 31  1  0
 48 38  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 17 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 44 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
M  END


  Mrv0541 05061309352D          

 48 53  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
    0.0436    0.8253    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
    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
    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
    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
    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
    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
    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
   -0.4843    1.4593    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
   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
    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
    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
    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
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 29  1  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 29 24  1  0  0  0  0
 30  2  1  0  0  0  0
 30  6  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31  8  1  0  0  0  0
 31 12  1  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
 32  7  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 25  1  0  0  0  0
 43 28  2  0  0  0  0
 44 32  1  0  0  0  0
 45 14  1  0  0  0  0
 45 26  1  0  0  0  0
 46 15  1  0  0  0  0
 46 27  1  0  0  0  0
 47 23  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  1  0  0  0  0
 48 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037125

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3

> <INCHI_KEY>
YOTRDVISFUJMJN-UHFFFAOYSA-N

> <FORMULA>
C32H52O16

> <MOLECULAR_WEIGHT>
692.7457

> <EXACT_MASS>
692.325535616

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
71.05057111026726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <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-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-3.7435634923333323

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.655872617496396

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074323324867809

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036691450252672

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
158.66560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+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-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037125
     RDKit          3D
Pisumoside B
100105  0  0  0  0  0  0  0  0999 V2000
   -0.0445   -1.4534   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.6026   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.6809   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    1.7658   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    0.7522    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    1.9229   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    2.3451    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    3.6320    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    3.8355    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    3.5418    3.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    4.1620   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    5.2647   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    3.2268   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    3.4645   -2.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    1.7881   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    1.2375   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642    0.0511   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -1.0006    0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -1.9642    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -3.2855    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -4.2549    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -2.2632   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862   -2.7203   -1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804   -1.0092   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3678   -1.1629   -1.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711    0.1368   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9630    1.3630   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.2459    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -2.0169    1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -2.6465    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6081   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -2.2962   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.3613   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    0.7690    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    1.0480    1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.6924    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    1.9688    1.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -0.0577    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    0.6053   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    0.1953   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625    1.4074   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    1.0744   -1.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -0.6592    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -0.5709    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -2.0951    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -2.2781   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -1.4576    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -0.1184    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -2.4951   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -1.2875   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.0729   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    2.7313   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    4.2815    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    3.2583    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    4.9030    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    2.5938    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    4.6247   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    6.1131   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    3.3594   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    2.8312   -2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    1.1928   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -0.2506   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -1.7594    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -3.5805    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -3.1027    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707   -3.8791    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909   -3.0414   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -2.7813   -2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -0.8454   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041   -0.7963   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1060    0.0373    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9143    1.5024   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.5255    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -1.9545    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.8849    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -1.4796    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -3.2202    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -3.4076    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -2.9835   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -3.0026   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -1.5746   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.0139   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    1.7334   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.9129    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    0.1953    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    2.1669    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    1.7046   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    0.4279   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -0.4257   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.9330   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    2.0296   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630    1.4995   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -1.0971    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809   -2.5780   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -2.6007    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -3.3883   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -1.9799   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -1.8820    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    0.8760    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -0.8196    2.0998 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 43 48  1  0
 33  2  1  0
 47 38  1  0
 15  6  1  0
 26 17  1  0
 47 31  1  0
 48 38  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 17 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 44 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
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       0.081   1.541   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       3.386   2.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.599   1.802   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.319   2.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.091  -2.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.392   2.605   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.385   3.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.456  -2.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.085   4.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.522  -0.626   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.720   3.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.354  -0.395   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.223   0.200   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.389   0.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.844  -0.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.654   2.451   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.857  -0.512   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.192  -0.398   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.925   2.229   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.893   0.428   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.274   1.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.310   3.248   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.904   2.724   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.552  -0.028   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.325  -5.242   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      19.750   4.588   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.756  -2.991   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.151   6.241   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.888   0.086   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.420   4.816   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.837  -1.858   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.849  -1.260   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.126  -1.936   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.023   4.093   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.953   1.625   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.791  -2.051   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.288   1.739   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.558   0.314   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3    5    6                                                       
CONECT    4    7   16                                                       
CONECT    5    3   29                                                       
CONECT    6    3   30                                                       
CONECT    7    4   32                                                       
CONECT    8   13   31                                                       
CONECT    9   13   33                                                       
CONECT   10   14   34                                                       
CONECT   11   15   35                                                       
CONECT   12   31   32                                                       
CONECT   13    8    9   32                                                  
CONECT   14   10   17   45                                                  
CONECT   15   11   18   46                                                  
CONECT   16    4   29   31                                                  
CONECT   17   14   19   36                                                  
CONECT   18   15   20   37                                                  
CONECT   19   17   21   38                                                  
CONECT   20   18   23   39                                                  
CONECT   21   19   26   40                                                  
CONECT   22   24   25   41                                                  
CONECT   23   20   27   47                                                  
CONECT   24   22   29   30                                                  
CONECT   25   22   31   42                                                  
CONECT   26   21   45   47                                                  
CONECT   27   23   46   48                                                  
CONECT   28   30   43   48                                                  
CONECT   29    1    5   16   24                                             
CONECT   30    2    6   24   28                                             
CONECT   31    8   12   16   25                                             
CONECT   32    7   12   13   44                                             
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   25                                                            
CONECT   43   28                                                            
CONECT   44   32                                                            
CONECT   45   14   26                                                       
CONECT   46   15   27                                                       
CONECT   47   23   26                                                       
CONECT   48   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0037125
HETATM    1  C1  UNL     1      -0.045  -1.453  -1.433  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.550  -0.603  -0.309  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.189   0.681  -0.379  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.288   1.766  -0.771  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.543   0.752   0.009  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.294   1.923  -0.035  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.742   2.345   1.211  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.205   3.632   1.122  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.472   3.835   1.967  1.00  0.00           C  
HETATM   10  O4  UNL     1      -4.119   3.542   3.295  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.349   4.162  -0.260  1.00  0.00           C  
HETATM   12  O5  UNL     1      -4.233   5.265  -0.188  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.894   3.227  -1.273  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.202   3.464  -2.484  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.559   1.788  -0.894  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.519   1.237  -0.074  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.064   0.051  -0.523  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.806  -1.001   0.374  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.781  -1.964   0.388  1.00  0.00           C  
HETATM   20  C12 UNL     1      -5.169  -3.286   0.877  1.00  0.00           C  
HETATM   21  O9  UNL     1      -6.185  -4.255   0.883  1.00  0.00           O  
HETATM   22  C13 UNL     1      -6.322  -2.263  -1.006  1.00  0.00           C  
HETATM   23  O10 UNL     1      -5.286  -2.720  -1.784  1.00  0.00           O  
HETATM   24  C14 UNL     1      -6.980  -1.009  -1.584  1.00  0.00           C  
HETATM   25  O11 UNL     1      -8.368  -1.163  -1.615  1.00  0.00           O  
HETATM   26  C15 UNL     1      -6.571   0.137  -0.682  1.00  0.00           C  
HETATM   27  O12 UNL     1      -6.963   1.363  -1.216  1.00  0.00           O  
HETATM   28  C16 UNL     1       0.206  -1.246   1.011  1.00  0.00           C  
HETATM   29  C17 UNL     1       1.305  -2.017   1.627  1.00  0.00           C  
HETATM   30  C18 UNL     1       2.166  -2.647   0.579  1.00  0.00           C  
HETATM   31  C19 UNL     1       2.858  -1.608  -0.322  1.00  0.00           C  
HETATM   32  C20 UNL     1       2.888  -2.296  -1.682  1.00  0.00           C  
HETATM   33  C21 UNL     1       2.034  -0.361  -0.460  1.00  0.00           C  
HETATM   34  C22 UNL     1       2.391   0.769   0.425  1.00  0.00           C  
HETATM   35  O13 UNL     1       1.452   1.048   1.416  1.00  0.00           O  
HETATM   36  C23 UNL     1       3.716   0.692   1.125  1.00  0.00           C  
HETATM   37  O14 UNL     1       4.231   1.969   1.385  1.00  0.00           O  
HETATM   38  C24 UNL     1       4.751  -0.058   0.346  1.00  0.00           C  
HETATM   39  C25 UNL     1       5.296   0.605  -0.847  1.00  0.00           C  
HETATM   40  C26 UNL     1       6.758   0.195  -0.950  1.00  0.00           C  
HETATM   41  C27 UNL     1       7.662   1.407  -0.986  1.00  0.00           C  
HETATM   42  O15 UNL     1       8.992   1.074  -1.080  1.00  0.00           O  
HETATM   43  C28 UNL     1       7.007  -0.659   0.269  1.00  0.00           C  
HETATM   44  O16 UNL     1       8.292  -0.571   0.739  1.00  0.00           O  
HETATM   45  C29 UNL     1       6.652  -2.095   0.084  1.00  0.00           C  
HETATM   46  C30 UNL     1       5.279  -2.278  -0.581  1.00  0.00           C  
HETATM   47  C31 UNL     1       4.246  -1.458   0.169  1.00  0.00           C  
HETATM   48  C32 UNL     1       5.975  -0.118   1.267  1.00  0.00           C  
HETATM   49  H1  UNL     1      -0.218  -2.495  -1.147  1.00  0.00           H  
HETATM   50  H2  UNL     1       0.449  -1.287  -2.404  1.00  0.00           H  
HETATM   51  H3  UNL     1      -1.101  -1.073  -1.623  1.00  0.00           H  
HETATM   52  H4  UNL     1      -1.636   2.731  -0.420  1.00  0.00           H  
HETATM   53  H5  UNL     1      -2.434   4.282   1.639  1.00  0.00           H  
HETATM   54  H6  UNL     1      -5.320   3.258   1.604  1.00  0.00           H  
HETATM   55  H7  UNL     1      -4.768   4.903   1.967  1.00  0.00           H  
HETATM   56  H8  UNL     1      -3.848   2.594   3.373  1.00  0.00           H  
HETATM   57  H9  UNL     1      -2.371   4.625  -0.586  1.00  0.00           H  
HETATM   58  H10 UNL     1      -3.767   6.113  -0.104  1.00  0.00           H  
HETATM   59  H11 UNL     1      -4.956   3.359  -1.508  1.00  0.00           H  
HETATM   60  H12 UNL     1      -2.453   2.831  -2.599  1.00  0.00           H  
HETATM   61  H13 UNL     1      -3.356   1.193  -1.811  1.00  0.00           H  
HETATM   62  H14 UNL     1      -4.614  -0.251  -1.493  1.00  0.00           H  
HETATM   63  H15 UNL     1      -6.611  -1.759   1.111  1.00  0.00           H  
HETATM   64  H16 UNL     1      -4.299  -3.581   0.290  1.00  0.00           H  
HETATM   65  H17 UNL     1      -4.919  -3.103   1.956  1.00  0.00           H  
HETATM   66  H18 UNL     1      -7.071  -3.879   1.020  1.00  0.00           H  
HETATM   67  H19 UNL     1      -7.091  -3.041  -0.900  1.00  0.00           H  
HETATM   68  H20 UNL     1      -5.549  -2.781  -2.747  1.00  0.00           H  
HETATM   69  H21 UNL     1      -6.610  -0.845  -2.618  1.00  0.00           H  
HETATM   70  H22 UNL     1      -8.704  -0.796  -0.739  1.00  0.00           H  
HETATM   71  H23 UNL     1      -7.106   0.037   0.286  1.00  0.00           H  
HETATM   72  H24 UNL     1      -7.914   1.502  -0.990  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.213  -0.526   1.743  1.00  0.00           H  
HETATM   74  H26 UNL     1      -0.645  -1.955   0.815  1.00  0.00           H  
HETATM   75  H27 UNL     1       0.863  -2.885   2.202  1.00  0.00           H  
HETATM   76  H28 UNL     1       1.915  -1.480   2.382  1.00  0.00           H  
HETATM   77  H29 UNL     1       2.958  -3.220   1.153  1.00  0.00           H  
HETATM   78  H30 UNL     1       1.621  -3.408   0.028  1.00  0.00           H  
HETATM   79  H31 UNL     1       1.997  -2.983  -1.811  1.00  0.00           H  
HETATM   80  H32 UNL     1       3.731  -3.003  -1.803  1.00  0.00           H  
HETATM   81  H33 UNL     1       2.816  -1.575  -2.518  1.00  0.00           H  
HETATM   82  H34 UNL     1       2.159  -0.014  -1.531  1.00  0.00           H  
HETATM   83  H35 UNL     1       2.463   1.733  -0.171  1.00  0.00           H  
HETATM   84  H36 UNL     1       1.804   0.913   2.307  1.00  0.00           H  
HETATM   85  H37 UNL     1       3.613   0.195   2.112  1.00  0.00           H  
HETATM   86  H38 UNL     1       4.290   2.167   2.349  1.00  0.00           H  
HETATM   87  H39 UNL     1       5.287   1.705  -0.687  1.00  0.00           H  
HETATM   88  H40 UNL     1       4.752   0.428  -1.789  1.00  0.00           H  
HETATM   89  H41 UNL     1       6.854  -0.426  -1.864  1.00  0.00           H  
HETATM   90  H42 UNL     1       7.510   1.933  -0.001  1.00  0.00           H  
HETATM   91  H43 UNL     1       7.379   2.030  -1.845  1.00  0.00           H  
HETATM   92  H44 UNL     1       9.563   1.499  -0.379  1.00  0.00           H  
HETATM   93  H45 UNL     1       8.360  -1.097   1.563  1.00  0.00           H  
HETATM   94  H46 UNL     1       7.381  -2.578  -0.626  1.00  0.00           H  
HETATM   95  H47 UNL     1       6.688  -2.601   1.051  1.00  0.00           H  
HETATM   96  H48 UNL     1       5.110  -3.388  -0.434  1.00  0.00           H  
HETATM   97  H49 UNL     1       5.435  -1.980  -1.615  1.00  0.00           H  
HETATM   98  H50 UNL     1       4.319  -1.882   1.225  1.00  0.00           H  
HETATM   99  H51 UNL     1       6.317   0.876   1.566  1.00  0.00           H  
HETATM  100  H52 UNL     1       5.808  -0.820   2.100  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   28   33
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   15   52
CONECT    7    8
CONECT    8    9   11   53
CONECT    9   10   54   55
CONECT   10   56
CONECT   11   12   13   57
CONECT   12   58
CONECT   13   14   15   59
CONECT   14   60
CONECT   15   16   61
CONECT   16   17
CONECT   17   18   26   62
CONECT   18   19
CONECT   19   20   22   63
CONECT   20   21   64   65
CONECT   21   66
CONECT   22   23   24   67
CONECT   23   68
CONECT   24   25   26   69
CONECT   25   70
CONECT   26   27   71
CONECT   27   72
CONECT   28   29   73   74
CONECT   29   30   75   76
CONECT   30   31   77   78
CONECT   31   32   33   47
CONECT   32   79   80   81
CONECT   33   34   82
CONECT   34   35   36   83
CONECT   35   84
CONECT   36   37   38   85
CONECT   37   86
CONECT   38   39   47   48
CONECT   39   40   87   88
CONECT   40   41   43   89
CONECT   41   42   90   91
CONECT   42   92
CONECT   43   44   45   48
CONECT   44   93
CONECT   45   46   94   95
CONECT   46   47   96   97
CONECT   47   98
CONECT   48   99  100
END

HMDB0037125
     RDKit          3D
Pisumoside B
100105  0  0  0  0  0  0  0  0999 V2000
   -0.0445   -1.4534   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.6026   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.6809   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    1.7658   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    0.7522    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    1.9229   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    2.3451    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    3.6320    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    3.8355    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    3.5418    3.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    4.1620   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    5.2647   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    3.2268   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    3.4645   -2.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    1.7881   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    1.2375   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642    0.0511   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -1.0006    0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -1.9642    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -3.2855    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -4.2549    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216   -2.2632   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862   -2.7203   -1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804   -1.0092   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3678   -1.1629   -1.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711    0.1368   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9630    1.3630   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.2459    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -2.0169    1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -2.6465    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6081   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -2.2962   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.3613   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    0.7690    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    1.0480    1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.6924    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    1.9688    1.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -0.0577    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    0.6053   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    0.1953   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625    1.4074   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    1.0744   -1.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -0.6592    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -0.5709    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -2.0951    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -2.2781   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -1.4576    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -0.1184    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -2.4951   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -1.2875   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.0729   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    2.7313   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    4.2815    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    3.2583    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    4.9030    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    2.5938    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    4.6247   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    6.1131   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    3.3594   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    2.8312   -2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    1.1928   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -0.2506   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -1.7594    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -3.5805    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -3.1027    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707   -3.8791    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909   -3.0414   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -2.7813   -2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -0.8454   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041   -0.7963   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1060    0.0373    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9143    1.5024   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.5255    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -1.9545    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.8849    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -1.4796    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -3.2202    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -3.4076    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -2.9835   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -3.0026   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -1.5746   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.0139   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    1.7334   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.9129    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    0.1953    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    2.1669    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    1.7046   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    0.4279   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -0.4257   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.9330   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    2.0296   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630    1.4995   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -1.0971    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809   -2.5780   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -2.6007    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -3.3883   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -1.9799   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -1.8820    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    0.8760    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -0.8196    2.0998 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 43 48  1  0
 33  2  1  0
 47 38  1  0
 15  6  1  0
 26 17  1  0
 47 31  1  0
 48 38  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 17 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 44 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₃₂H₅₂O₁₆

Average Molecular Weight

692.7457

Monoisotopic Molecular Weight

692.325535616

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-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

Traditional Name

CAS Registry Number

333334-43-3

SMILES

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

InChI Identifier

InChI=1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3

InChI Key

YOTRDVISFUJMJN-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037125)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037125)

Source

Endogenous

Endogenous (HMDB: HMDB0037125)

Plant

Fabaceae (HMDB: HMDB0037125)

Animal

Animal (HMDB: HMDB0037125)

Exogenous

Food

Food (HMDB: HMDB0037125)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037125)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037125)

Cellular process

Cell signaling (HMDB: HMDB0037125)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037125)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037125)

Nutrient

Nutrient (HMDB: HMDB0037125)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037125)

Emulsifier (HMDB: HMDB0037125)

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	11 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.67 m³·mol⁻¹	ChemAxon
Polarizability	71.05 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	251.261	31661259
DarkChem	[M-H]-	236.793	31661259
DeepCCS	[M-2H]-	285.565	30932474
DeepCCS	[M+Na]+	260.119	30932474
AllCCS	[M+H]+	248.8	32859911
AllCCS	[M+H-H2O]+	248.6	32859911
AllCCS	[M+NH4]+	249.1	32859911
AllCCS	[M+Na]+	249.1	32859911
AllCCS	[M-H]-	245.2	32859911
AllCCS	[M+Na-2H]-	248.3	32859911
AllCCS	[M+HCOO]-	251.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pisumoside B	CC12CCCC(C)(C1C(O)C(O)C13CC(CO)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	3301.4	Standard polar	33892256
Pisumoside B	CC12CCCC(C)(C1C(O)C(O)C13CC(CO)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	5227.6	Standard non polar	33892256
Pisumoside B	CC12CCCC(C)(C1C(O)C(O)C13CC(CO)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	5543.5	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 - Pisumoside B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pisumoside B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 10V, Positive-QTOF	splash10-0wpi-0109035000-cbca9871846f6b92fa31	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 20V, Positive-QTOF	splash10-0ik9-0209052000-67baa1d917a3077c7297	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 40V, Positive-QTOF	splash10-0ik9-1709031000-2232894dae23b7168925	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 10V, Negative-QTOF	splash10-02i5-1309156000-68e757eee9cfff700a0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 20V, Negative-QTOF	splash10-0401-1809143000-c416d82a317f63fdb260	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 40V, Negative-QTOF	splash10-02dl-6904210000-a3b36316f828af8740e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 10V, Positive-QTOF	splash10-0006-0000009000-426d62336fdf0ab3e766	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 20V, Positive-QTOF	splash10-002g-0302029000-b0412fe11f5225e10398	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 40V, Positive-QTOF	splash10-00ke-9410013000-9824a6253f340291bb85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 10V, Negative-QTOF	splash10-0006-0000019000-8f8bca11abf226eb1a06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 20V, Negative-QTOF	splash10-0006-2000029000-b18f3e7d6e8cf9c68d1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pisumoside B 40V, Negative-QTOF	splash10-0a4i-9002240000-fbee1ed7b63bc7022d83	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB016119

KNApSAcK ID

C00033309

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85245998

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 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Pisumoside B (HMDB0037125)

MOL for HMDB0037125 (Pisumoside B)

3D MOL for HMDB0037125 (Pisumoside B)

3D SDF for HMDB0037125 (Pisumoside B)

3D-SDF for HMDB0037125 (Pisumoside B)

PDB for HMDB0037125 (Pisumoside B)

3D PDB for HMDB0037125 (Pisumoside B)

SMILES for HMDB0037125 (Pisumoside B)

INCHI for HMDB0037125 (Pisumoside B)

Structure for HMDB0037125 (Pisumoside B)

3D Structure for HMDB0037125 (Pisumoside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra