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

2012-09-12 01:00:08 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039518

Secondary Accession Numbers

HMDB39518

Metabolite Identification

Common Name

Soyasaponin IV

Description

Soyasaponin IV, also known as soysaponin IV, belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Soyasaponin IV.

Structure

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


  Mrv1652309272006302D          

 59 65  0  0  0  0            999 V2000
 2497.6598 2496.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3721 2497.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5193 2498.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5193 2497.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7967 2497.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5111 2499.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3707 2499.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9401 2497.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6544 2497.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2256 2497.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3707 2498.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2256 2500.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0844 2499.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9475 2497.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.8084 2494.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.8136 2497.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.2834 2496.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.5207 2497.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2495.5207 2495.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.6598 2499.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9478 2498.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2334 2498.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2334 2497.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9478 2497.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2495.5207 2497.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2495.5207 2496.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2496.2352 2495.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9496 2496.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.8084 2497.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.0940 2497.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.0940 2496.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.8084 2495.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.0844 2499.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3700 2499.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7988 2498.7388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.7988 2499.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.3726 2498.7303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.6580 2498.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.6580 2497.4929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.3726 2497.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0870 2497.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0870 2498.3180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.9407 2499.9793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2263 2499.5669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2263 2498.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9407 2498.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.6551 2498.7419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.6551 2499.5669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.9407 2500.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0815 2502.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7972 2501.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5120 2500.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2269 2501.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.2268 2502.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.5120 2502.4548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.7972 2502.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.9414 2501.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9411 2502.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5121 2503.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 32 15  1  6  0  0  0
 30 17  1  0  0  0  0
 30 16  1  0  0  0  0
 29 25  1  0  0  0  0
 32 26  1  0  0  0  0
 25 18  1  6  0  0  0
 26 19  1  6  0  0  0
 23 25  1  0  0  0  0
 28 24  1  0  0  0  0
 24 14  1  1  0  0  0
 36  6  1  6  0  0  0
 35  5  1  1  0  0  0
 35  3  1  0  0  0  0
 21 38  1  0  0  0  0
 24 39  1  0  0  0  0
 34 37  1  0  0  0  0
 42 35  1  0  0  0  0
 38 20  1  1  0  0  0
 39  1  1  6  0  0  0
 42 13  1  1  0  0  0
 37  2  1  6  0  0  0
 46  8  1  1  0  0  0
 47 11  1  6  0  0  0
 48  7  1  1  0  0  0
 44 12  1  6  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 51 56  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 50  1  6  0  0  0
 49 53  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 57  1  1  0  0  0
 43 49  1  6  0  0  0
 55 59  1  6  0  0  0
 54 58  1  1  0  0  0
M  END

HMDB0039518
     RDKit          3D
Soyasaponin IV
120126  0  0  0  0  0  0  0  0999 V2000
    8.5650    0.5755    1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    1.5862    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    2.3777    3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.9900    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    0.2675    0.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4742   -0.1184    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.1488    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -1.6990    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.9801    0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4830   -1.7152   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6655   -2.9950   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.0584    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -2.5280    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -1.4553    0.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6656   -1.9744    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.4203    1.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9063   -2.4325    2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091   -2.3981    2.4963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4281   -3.4901    3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211   -3.7088    4.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814   -4.3323    3.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1875   -2.6209    1.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4446   -2.2116    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382   -1.8489    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3873   -2.7255   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   -0.8656    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2535    0.2793    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935    1.3858    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2685    2.2849    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    3.2638    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585    3.6085   -0.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4976    4.8642   -1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1224    3.5427   -0.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1033    4.2631    0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    2.0817   -0.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0730    1.5314   -1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -1.0134   -0.8630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5656    0.2829   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -2.0347   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -2.1095   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -0.7006   -0.8275 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1501   -0.3531   -2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    0.2705   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.4500   -1.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2127   -1.5239   -1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.5736   -0.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8030    1.5821    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    1.3955   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    2.0720   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    1.0689   -0.9545 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5884    0.1043   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341    1.8131   -0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7267    0.9609   -0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    2.5720    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -0.3616    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095    0.2692    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5182    1.0087    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    1.6610    3.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    3.1629    2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.8109    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770    1.8058    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613    0.2691    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -0.6613    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -1.6682    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -2.8004    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -1.5425    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.0562    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -3.0201   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -3.4086   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -3.8335   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -1.1260    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -2.8556    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -3.4541    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.6902    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.6359    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -0.6117    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.4526    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -4.3912    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282   -3.7244    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0830   -2.5246    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7162   -1.2755   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -2.2193   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.5279   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6106    1.1157   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    2.8574   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    4.1608    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    2.8563   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050    5.2011   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8633    3.9112   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0339    4.2739    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527    1.9918    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8256    0.9728   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.1327   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    0.1516   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    0.5444   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636   -1.8146   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -3.0535   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -2.7244   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.2372   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.3817   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.2089   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.3605   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    0.1760   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -2.2166   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -2.0546   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -1.0953   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.8370    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    1.2272    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    2.5202    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    2.2296   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.9004   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    2.6188   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    2.8359   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943    0.0156   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.4242   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564   -0.9234   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    2.5541   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461    1.4225   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    3.0152    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611    3.3340    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  6
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54  2  1  0
 50  5  1  0
 46  6  1  0
 44  9  1  0
 41 10  1  0
 26 16  1  0
 35 28  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  1
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  1
 11 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  1
 16 76  1  1
 18 77  1  1
 21 78  1  0
 22 79  1  6
 23 80  1  0
 24 81  1  6
 25 82  1  0
 26 83  1  6
 28 84  1  6
 30 85  1  0
 30 86  1  0
 31 87  1  6
 32 88  1  0
 33 89  1  6
 34 90  1  0
 35 91  1  1
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  1
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 48110  1  0
 48111  1  0
 49112  1  0
 49113  1  0
 51114  1  0
 51115  1  0
 51116  1  0
 52117  1  6
 53118  1  0
 54119  1  0
 54120  1  0
M  END


  Mrv1652309272006302D          

 59 65  0  0  0  0            999 V2000
 2497.6598 2496.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3721 2497.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5193 2498.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5193 2497.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7967 2497.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5111 2499.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3707 2499.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9401 2497.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6544 2497.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2256 2497.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3707 2498.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2256 2500.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0844 2499.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9475 2497.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.8084 2494.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.8136 2497.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.2834 2496.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.5207 2497.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2495.5207 2495.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.6598 2499.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9478 2498.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2334 2498.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2334 2497.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9478 2497.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2495.5207 2497.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2495.5207 2496.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2496.2352 2495.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9496 2496.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.8084 2497.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.0940 2497.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.0940 2496.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.8084 2495.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.0844 2499.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3700 2499.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7988 2498.7388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.7988 2499.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.3726 2498.7303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.6580 2498.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.6580 2497.4929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.3726 2497.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0870 2497.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0870 2498.3180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.9407 2499.9793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2263 2499.5669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2263 2498.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9407 2498.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.6551 2498.7419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.6551 2499.5669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.9407 2500.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0815 2502.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7972 2501.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5120 2500.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2269 2501.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.2268 2502.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.5120 2502.4548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.7972 2502.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.9414 2501.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9411 2502.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5121 2503.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 32 15  1  6  0  0  0
 30 17  1  0  0  0  0
 30 16  1  0  0  0  0
 29 25  1  0  0  0  0
 32 26  1  0  0  0  0
 25 18  1  6  0  0  0
 26 19  1  6  0  0  0
 23 25  1  0  0  0  0
 28 24  1  0  0  0  0
 24 14  1  1  0  0  0
 36  6  1  6  0  0  0
 35  5  1  1  0  0  0
 35  3  1  0  0  0  0
 21 38  1  0  0  0  0
 24 39  1  0  0  0  0
 34 37  1  0  0  0  0
 42 35  1  0  0  0  0
 38 20  1  1  0  0  0
 39  1  1  6  0  0  0
 42 13  1  1  0  0  0
 37  2  1  6  0  0  0
 46  8  1  1  0  0  0
 47 11  1  6  0  0  0
 48  7  1  1  0  0  0
 44 12  1  6  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 51 56  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 50  1  6  0  0  0
 49 53  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 57  1  1  0  0  0
 43 49  1  6  0  0  0
 55 59  1  6  0  0  0
 54 58  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0039518

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)OC[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)/t21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31-,32+,34-,35+,37+,38-,39+,40+,41+/m0/s1

> <INCHI_KEY>
LASVNNIDKPXXMG-AOTOZEHFSA-N

> <FORMULA>
C41H66O13

> <MOLECULAR_WEIGHT>
766.966

> <EXACT_MASS>
766.450342185

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.44155494936697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.3004967993333323

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.128801450613015

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.412789670756393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7857237608656895

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
193.92899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039518
     RDKit          3D
Soyasaponin IV
120126  0  0  0  0  0  0  0  0999 V2000
    8.5650    0.5755    1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    1.5862    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    2.3777    3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.9900    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    0.2675    0.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4742   -0.1184    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.1488    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -1.6990    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.9801    0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4830   -1.7152   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6655   -2.9950   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.0584    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -2.5280    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -1.4553    0.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6656   -1.9744    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.4203    1.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9063   -2.4325    2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091   -2.3981    2.4963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4281   -3.4901    3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211   -3.7088    4.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814   -4.3323    3.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1875   -2.6209    1.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4446   -2.2116    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382   -1.8489    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3873   -2.7255   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   -0.8656    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2535    0.2793    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935    1.3858    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2685    2.2849    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    3.2638    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585    3.6085   -0.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4976    4.8642   -1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1224    3.5427   -0.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1033    4.2631    0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    2.0817   -0.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0730    1.5314   -1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -1.0134   -0.8630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5656    0.2829   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -2.0347   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -2.1095   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -0.7006   -0.8275 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1501   -0.3531   -2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    0.2705   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.4500   -1.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2127   -1.5239   -1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.5736   -0.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8030    1.5821    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    1.3955   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    2.0720   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    1.0689   -0.9545 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5884    0.1043   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341    1.8131   -0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7267    0.9609   -0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    2.5720    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -0.3616    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095    0.2692    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5182    1.0087    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    1.6610    3.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    3.1629    2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.8109    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770    1.8058    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613    0.2691    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -0.6613    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -1.6682    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -2.8004    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -1.5425    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.0562    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -3.0201   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -3.4086   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -3.8335   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -1.1260    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -2.8556    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -3.4541    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.6902    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.6359    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -0.6117    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.4526    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -4.3912    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282   -3.7244    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0830   -2.5246    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7162   -1.2755   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -2.2193   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.5279   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6106    1.1157   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    2.8574   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    4.1608    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    2.8563   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050    5.2011   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8633    3.9112   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0339    4.2739    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527    1.9918    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8256    0.9728   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.1327   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    0.1516   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    0.5444   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636   -1.8146   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -3.0535   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -2.7244   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.2372   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.3817   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.2089   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.3605   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    0.1760   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -2.2166   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -2.0546   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -1.0953   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.8370    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    1.2272    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    2.5202    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    2.2296   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.9004   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    2.6188   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    2.8359   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943    0.0156   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.4242   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564   -0.9234   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    2.5541   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461    1.4225   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    3.0152    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611    3.3340    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  6
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54  2  1  0
 50  5  1  0
 46  6  1  0
 44  9  1  0
 41 10  1  0
 26 16  1  0
 35 28  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  1
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  1
 11 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  1
 16 76  1  1
 18 77  1  1
 21 78  1  0
 22 79  1  6
 23 80  1  0
 24 81  1  6
 25 82  1  0
 26 83  1  6
 28 84  1  6
 30 85  1  0
 30 86  1  0
 31 87  1  6
 32 88  1  0
 33 89  1  6
 34 90  1  0
 35 91  1  1
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  1
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 48110  1  0
 48111  1  0
 49112  1  0
 49113  1  0
 51114  1  0
 51115  1  0
 51116  1  0
 52117  1  6
 53118  1  0
 54119  1  0
 54120  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4662.2984660.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4663.6284662.766   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4667.6364663.561   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4667.6364662.022   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4666.2874662.766   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4667.6214666.630   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4672.9594666.630   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    4670.2884662.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4671.6224661.238   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    4668.9544661.238   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4672.9594663.550   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0    4668.9544667.397   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0    4664.9584665.070   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0    4660.9694662.744   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    4656.9764657.333   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4655.1194662.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4654.1294660.936   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0    4658.3054662.744   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0    4658.3054658.113   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0    4662.2984665.070   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0    4660.9694664.292   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4659.6364663.522   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4659.6364661.982   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4660.9694661.212   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4658.3054661.197   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4658.3054659.657   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4659.6394658.887   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4660.9734659.657   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4656.9764661.967   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4655.6424661.197   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4655.6424659.657   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    4656.9764658.888   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    4664.9584666.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    4663.6244665.853   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    4666.2914664.312   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4666.2914665.853   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    4663.6294664.297   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    4662.2954663.527   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    4662.2954661.987   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    4663.6294661.217   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    4664.9624661.987   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4664.9624663.527   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    4670.2894666.628   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    4668.9564665.858   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0    4668.9564664.318   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0    4670.2894663.549   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    4671.6234664.318   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    4671.6234665.858   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0    4670.2894668.168   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0    4664.9524671.249   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0    4666.2884668.938   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0    4667.6224668.167   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0    4668.9574668.938   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    4668.9574670.479   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    4667.6224671.249   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    4666.2884670.479   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0    4670.2914669.708   0.000  0.00  0.00           H+0
HETATM   58  O   UNK     0    4670.2904671.249   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0    4667.6234672.790   0.000  0.00  0.00           O+0
CONECT    1   39                                                            
CONECT    2   37                                                            
CONECT    3    4   35                                                       
CONECT    4    3                                                            
CONECT    5   35                                                            
CONECT    6   36   44                                                       
CONECT    7   48                                                            
CONECT    8    9   10   46                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   47                                                            
CONECT   12   44                                                            
CONECT   13   42                                                            
CONECT   14   24                                                            
CONECT   15   32                                                            
CONECT   16   30                                                            
CONECT   17   30                                                            
CONECT   18   25                                                            
CONECT   19   26                                                            
CONECT   20   38                                                            
CONECT   21   22   38                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   28   14   39                                             
CONECT   25   26   29   18   23                                             
CONECT   26   25   27   32   19                                             
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   30   25                                                       
CONECT   30   29   31   17   16                                             
CONECT   31   30   32                                                       
CONECT   32   31   15   26                                                  
CONECT   33   34   36                                                       
CONECT   34   33   37                                                       
CONECT   35   36    5    3   42                                             
CONECT   36   33   35    6                                                  
CONECT   37   38   42   34    2                                             
CONECT   38   37   39   21   20                                             
CONECT   39   38   40   24    1                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   37   41   35   13                                             
CONECT   43   44   48   49                                                  
CONECT   44   43   12    6   45                                             
CONECT   45   44   46                                                       
CONECT   46   47    8   45                                                  
CONECT   47   46   48   11                                                  
CONECT   48   43   47    7                                                  
CONECT   49   53   43                                                       
CONECT   50   56                                                            
CONECT   51   56   52                                                       
CONECT   52   51   53                                                       
CONECT   53   54   49   52   57                                             
CONECT   54   53   55   58                                                  
CONECT   55   54   56   59                                                  
CONECT   56   51   55   50                                                  
CONECT   57   53                                                            
CONECT   58   54                                                            
CONECT   59   55                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

COMPND    HMDB0039518
HETATM    1  C1  UNL     1       8.565   0.576   1.834  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.476   1.586   1.707  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.440   2.378   3.021  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.105   0.990   1.546  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.907   0.267   0.232  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.474  -0.118   0.160  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.081  -1.149   0.897  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.724  -1.699   0.980  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.785  -0.980   0.092  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.483  -1.715  -0.182  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.666  -2.995  -0.900  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.092  -2.058   1.196  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.520  -2.528   1.081  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.403  -1.455   0.448  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.666  -1.974   0.297  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.600  -1.420   1.156  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.906  -2.433   2.072  1.00  0.00           O  
HETATM   18  C16 UNL     1      -6.209  -2.398   2.496  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.428  -3.490   3.474  1.00  0.00           C  
HETATM   20  O3  UNL     1      -7.521  -3.709   4.042  1.00  0.00           O  
HETATM   21  O4  UNL     1      -5.381  -4.332   3.796  1.00  0.00           O  
HETATM   22  C18 UNL     1      -7.187  -2.621   1.359  1.00  0.00           C  
HETATM   23  O5  UNL     1      -8.445  -2.212   1.795  1.00  0.00           O  
HETATM   24  C19 UNL     1      -6.838  -1.849   0.119  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.387  -2.725  -0.879  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.757  -0.866   0.416  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.254   0.279   1.057  1.00  0.00           O  
HETATM   28  C21 UNL     1      -6.093   1.386   0.262  1.00  0.00           C  
HETATM   29  O8  UNL     1      -5.268   2.285   0.924  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.730   3.264   0.122  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.759   3.608  -0.941  1.00  0.00           C  
HETATM   32  O9  UNL     1      -5.498   4.864  -1.433  1.00  0.00           O  
HETATM   33  C24 UNL     1      -7.122   3.543  -0.253  1.00  0.00           C  
HETATM   34  O10 UNL     1      -7.103   4.263   0.923  1.00  0.00           O  
HETATM   35  C25 UNL     1      -7.426   2.082  -0.012  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.073   1.531  -1.106  1.00  0.00           O  
HETATM   37  C26 UNL     1      -1.864  -1.013  -0.863  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.566   0.283  -1.254  1.00  0.00           C  
HETATM   39  C28 UNL     1      -2.224  -2.035  -1.915  1.00  0.00           C  
HETATM   40  O12 UNL     1      -3.611  -2.110  -1.964  1.00  0.00           O  
HETATM   41  C29 UNL     1      -0.402  -0.701  -0.827  1.00  0.00           C  
HETATM   42  C30 UNL     1       0.150  -0.353  -2.163  1.00  0.00           C  
HETATM   43  C31 UNL     1       1.517   0.270  -2.073  1.00  0.00           C  
HETATM   44  C32 UNL     1       2.460  -0.450  -1.137  1.00  0.00           C  
HETATM   45  C33 UNL     1       3.213  -1.524  -1.903  1.00  0.00           C  
HETATM   46  C34 UNL     1       3.469   0.574  -0.662  1.00  0.00           C  
HETATM   47  C35 UNL     1       2.803   1.582   0.295  1.00  0.00           C  
HETATM   48  C36 UNL     1       4.051   1.395  -1.768  1.00  0.00           C  
HETATM   49  C37 UNL     1       5.324   2.072  -1.393  1.00  0.00           C  
HETATM   50  C38 UNL     1       6.339   1.069  -0.955  1.00  0.00           C  
HETATM   51  C39 UNL     1       6.588   0.104  -2.092  1.00  0.00           C  
HETATM   52  C40 UNL     1       7.634   1.813  -0.705  1.00  0.00           C  
HETATM   53  O13 UNL     1       8.727   0.961  -0.754  1.00  0.00           O  
HETATM   54  C41 UNL     1       7.668   2.572   0.579  1.00  0.00           C  
HETATM   55  H1  UNL     1       8.382  -0.362   1.269  1.00  0.00           H  
HETATM   56  H2  UNL     1       8.710   0.269   2.903  1.00  0.00           H  
HETATM   57  H3  UNL     1       9.518   1.009   1.490  1.00  0.00           H  
HETATM   58  H4  UNL     1       7.200   1.661   3.818  1.00  0.00           H  
HETATM   59  H5  UNL     1       6.643   3.163   2.928  1.00  0.00           H  
HETATM   60  H6  UNL     1       8.447   2.811   3.134  1.00  0.00           H  
HETATM   61  H7  UNL     1       5.377   1.806   1.685  1.00  0.00           H  
HETATM   62  H8  UNL     1       5.961   0.269   2.374  1.00  0.00           H  
HETATM   63  H9  UNL     1       6.509  -0.661   0.267  1.00  0.00           H  
HETATM   64  H10 UNL     1       4.830  -1.668   1.526  1.00  0.00           H  
HETATM   65  H11 UNL     1       2.739  -2.800   0.866  1.00  0.00           H  
HETATM   66  H12 UNL     1       2.383  -1.542   2.049  1.00  0.00           H  
HETATM   67  H13 UNL     1       1.445  -0.056   0.655  1.00  0.00           H  
HETATM   68  H14 UNL     1       0.442  -3.020  -1.964  1.00  0.00           H  
HETATM   69  H15 UNL     1       1.716  -3.409  -0.812  1.00  0.00           H  
HETATM   70  H16 UNL     1       0.060  -3.834  -0.435  1.00  0.00           H  
HETATM   71  H17 UNL     1      -0.087  -1.126   1.789  1.00  0.00           H  
HETATM   72  H18 UNL     1       0.484  -2.856   1.695  1.00  0.00           H  
HETATM   73  H19 UNL     1      -1.671  -3.454   0.537  1.00  0.00           H  
HETATM   74  H20 UNL     1      -1.877  -2.690   2.121  1.00  0.00           H  
HETATM   75  H21 UNL     1      -2.431  -0.636   1.215  1.00  0.00           H  
HETATM   76  H22 UNL     1      -4.158  -0.612   1.789  1.00  0.00           H  
HETATM   77  H23 UNL     1      -6.412  -1.453   3.055  1.00  0.00           H  
HETATM   78  H24 UNL     1      -4.530  -4.391   3.225  1.00  0.00           H  
HETATM   79  H25 UNL     1      -7.228  -3.724   1.161  1.00  0.00           H  
HETATM   80  H26 UNL     1      -9.083  -2.525   1.083  1.00  0.00           H  
HETATM   81  H27 UNL     1      -7.716  -1.275  -0.272  1.00  0.00           H  
HETATM   82  H28 UNL     1      -6.467  -2.219  -1.744  1.00  0.00           H  
HETATM   83  H29 UNL     1      -5.364  -0.528  -0.592  1.00  0.00           H  
HETATM   84  H30 UNL     1      -5.611   1.116  -0.689  1.00  0.00           H  
HETATM   85  H31 UNL     1      -3.832   2.857  -0.378  1.00  0.00           H  
HETATM   86  H32 UNL     1      -4.417   4.161   0.684  1.00  0.00           H  
HETATM   87  H33 UNL     1      -5.662   2.856  -1.746  1.00  0.00           H  
HETATM   88  H34 UNL     1      -6.305   5.201  -1.904  1.00  0.00           H  
HETATM   89  H35 UNL     1      -7.863   3.911  -0.982  1.00  0.00           H  
HETATM   90  H36 UNL     1      -8.034   4.274   1.286  1.00  0.00           H  
HETATM   91  H37 UNL     1      -8.053   1.992   0.901  1.00  0.00           H  
HETATM   92  H38 UNL     1      -8.826   0.973  -0.756  1.00  0.00           H  
HETATM   93  H39 UNL     1      -1.856   1.133  -1.356  1.00  0.00           H  
HETATM   94  H40 UNL     1      -3.209   0.152  -2.159  1.00  0.00           H  
HETATM   95  H41 UNL     1      -3.260   0.544  -0.432  1.00  0.00           H  
HETATM   96  H42 UNL     1      -1.864  -1.815  -2.919  1.00  0.00           H  
HETATM   97  H43 UNL     1      -1.907  -3.054  -1.537  1.00  0.00           H  
HETATM   98  H44 UNL     1      -3.881  -2.724  -2.683  1.00  0.00           H  
HETATM   99  H45 UNL     1      -0.309   0.237  -0.198  1.00  0.00           H  
HETATM  100  H46 UNL     1      -0.513   0.382  -2.657  1.00  0.00           H  
HETATM  101  H47 UNL     1       0.226  -1.209  -2.860  1.00  0.00           H  
HETATM  102  H48 UNL     1       1.456   1.361  -1.909  1.00  0.00           H  
HETATM  103  H49 UNL     1       1.982   0.176  -3.100  1.00  0.00           H  
HETATM  104  H50 UNL     1       3.734  -2.217  -1.227  1.00  0.00           H  
HETATM  105  H51 UNL     1       2.530  -2.055  -2.610  1.00  0.00           H  
HETATM  106  H52 UNL     1       3.999  -1.095  -2.558  1.00  0.00           H  
HETATM  107  H53 UNL     1       1.787   1.837   0.014  1.00  0.00           H  
HETATM  108  H54 UNL     1       2.867   1.227   1.345  1.00  0.00           H  
HETATM  109  H55 UNL     1       3.396   2.520   0.268  1.00  0.00           H  
HETATM  110  H56 UNL     1       3.306   2.230  -1.962  1.00  0.00           H  
HETATM  111  H57 UNL     1       4.153   0.900  -2.736  1.00  0.00           H  
HETATM  112  H58 UNL     1       5.739   2.619  -2.267  1.00  0.00           H  
HETATM  113  H59 UNL     1       5.209   2.836  -0.595  1.00  0.00           H  
HETATM  114  H60 UNL     1       7.694   0.016  -2.230  1.00  0.00           H  
HETATM  115  H61 UNL     1       6.098   0.424  -3.041  1.00  0.00           H  
HETATM  116  H62 UNL     1       6.256  -0.923  -1.831  1.00  0.00           H  
HETATM  117  H63 UNL     1       7.754   2.554  -1.539  1.00  0.00           H  
HETATM  118  H64 UNL     1       9.546   1.423  -1.031  1.00  0.00           H  
HETATM  119  H65 UNL     1       8.669   3.015   0.686  1.00  0.00           H  
HETATM  120  H66 UNL     1       6.861   3.334   0.679  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   54
CONECT    3   58   59   60
CONECT    4    5   61   62
CONECT    5    6   50   63
CONECT    6    7    7   46
CONECT    7    8   64
CONECT    8    9   65   66
CONECT    9   10   44   67
CONECT   10   11   12   41
CONECT   11   68   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   37   75
CONECT   15   16
CONECT   16   17   26   76
CONECT   17   18
CONECT   18   19   22   77
CONECT   19   20   20   21
CONECT   21   78
CONECT   22   23   24   79
CONECT   23   80
CONECT   24   25   26   81
CONECT   25   82
CONECT   26   27   83
CONECT   27   28
CONECT   28   29   35   84
CONECT   29   30
CONECT   30   31   85   86
CONECT   31   32   33   87
CONECT   32   88
CONECT   33   34   35   89
CONECT   34   90
CONECT   35   36   91
CONECT   36   92
CONECT   37   38   39   41
CONECT   38   93   94   95
CONECT   39   40   96   97
CONECT   40   98
CONECT   41   42   99
CONECT   42   43  100  101
CONECT   43   44  102  103
CONECT   44   45   46
CONECT   45  104  105  106
CONECT   46   47   48
CONECT   47  107  108  109
CONECT   48   49  110  111
CONECT   49   50  112  113
CONECT   50   51   52
CONECT   51  114  115  116
CONECT   52   53   54  117
CONECT   53  118
CONECT   54  119  120
END

HMDB0039518
     RDKit          3D
Soyasaponin IV
120126  0  0  0  0  0  0  0  0999 V2000
    8.5650    0.5755    1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    1.5862    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    2.3777    3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.9900    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    0.2675    0.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4742   -0.1184    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.1488    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -1.6990    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.9801    0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4830   -1.7152   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6655   -2.9950   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.0584    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -2.5280    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -1.4553    0.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6656   -1.9744    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.4203    1.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9063   -2.4325    2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091   -2.3981    2.4963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4281   -3.4901    3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211   -3.7088    4.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814   -4.3323    3.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1875   -2.6209    1.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4446   -2.2116    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382   -1.8489    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3873   -2.7255   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   -0.8656    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2535    0.2793    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935    1.3858    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2685    2.2849    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    3.2638    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585    3.6085   -0.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4976    4.8642   -1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1224    3.5427   -0.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1033    4.2631    0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    2.0817   -0.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0730    1.5314   -1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -1.0134   -0.8630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5656    0.2829   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -2.0347   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -2.1095   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -0.7006   -0.8275 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1501   -0.3531   -2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    0.2705   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.4500   -1.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2127   -1.5239   -1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.5736   -0.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8030    1.5821    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    1.3955   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    2.0720   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    1.0689   -0.9545 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5884    0.1043   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341    1.8131   -0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7267    0.9609   -0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    2.5720    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -0.3616    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095    0.2692    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5182    1.0087    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    1.6610    3.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    3.1629    2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.8109    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770    1.8058    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613    0.2691    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -0.6613    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -1.6682    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -2.8004    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -1.5425    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.0562    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -3.0201   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -3.4086   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -3.8335   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -1.1260    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -2.8556    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -3.4541    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.6902    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.6359    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -0.6117    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.4526    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -4.3912    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282   -3.7244    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0830   -2.5246    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7162   -1.2755   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -2.2193   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.5279   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6106    1.1157   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    2.8574   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    4.1608    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    2.8563   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050    5.2011   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8633    3.9112   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0339    4.2739    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527    1.9918    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8256    0.9728   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.1327   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    0.1516   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    0.5444   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636   -1.8146   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -3.0535   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -2.7244   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.2372   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.3817   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.2089   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.3605   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    0.1760   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -2.2166   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -2.0546   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -1.0953   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.8370    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    1.2272    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    2.5202    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    2.2296   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.9004   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    2.6188   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    2.8359   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943    0.0156   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.4242   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564   -0.9234   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    2.5541   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461    1.4225   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    3.0152    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611    3.3340    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  6
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54  2  1  0
 50  5  1  0
 46  6  1  0
 44  9  1  0
 41 10  1  0
 26 16  1  0
 35 28  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  1
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  1
 11 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  1
 16 76  1  1
 18 77  1  1
 21 78  1  0
 22 79  1  6
 23 80  1  0
 24 81  1  6
 25 82  1  0
 26 83  1  6
 28 84  1  6
 30 85  1  0
 30 86  1  0
 31 87  1  6
 32 88  1  0
 33 89  1  6
 34 90  1  0
 35 91  1  1
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  1
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 48110  1  0
 48111  1  0
 49112  1  0
 49113  1  0
 51114  1  0
 51115  1  0
 51116  1  0
 52117  1  6
 53118  1  0
 54119  1  0
 54120  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,4beta,22beta)-22,23-Dihydroxyolean-12-en-3-yl 2-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosiduronic acid	HMDB
(3Β,4β,22β)-22,23-dihydroxyolean-12-en-3-yl 2-O-α-L-arabinopyranosyl-β-D-glucopyranosiduronic acid	HMDB
Soysaponin IV	HMDB

Chemical Formula

C₄₁H₆₆O₁₃

Average Molecular Weight

766.966

Monoisotopic Molecular Weight

766.450342185

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

108906-97-4

SMILES

[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)OC[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)/t21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31-,32+,34-,35+,37+,38-,39+,40+,41+/m0/s1

InChI Key

LASVNNIDKPXXMG-AOTOZEHFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Acetal
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039518)
Cell membrane (HMDB: HMDB0039518)

Cellular substructure

Extracellular (HMDB: HMDB0039518)
Membrane (HMDB: HMDB0039518)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039518)

Source

Endogenous

Endogenous (HMDB: HMDB0039518)

Plant

Fabaceae (HMDB: HMDB0039518)
Glycine max (HMDB: HMDB0039518)

Animal

Animal (HMDB: HMDB0039518)

Exogenous

Food

Food (HMDB: HMDB0039518)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039518)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039518)

Cellular process

Cell signaling (HMDB: HMDB0039518)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039518)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039518)

Nutrient

Nutrient (HMDB: HMDB0039518)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039518)

Emulsifier (HMDB: HMDB0039518)

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	0.062 g/L	ALOGPS
logP	3.08	ALOGPS
logP	2.3	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	193.93 m³·mol⁻¹	ChemAxon
Polarizability	84.44 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]-	288.955	30932474
DeepCCS	[M+Na]+	262.73	30932474
AllCCS	[M+H]+	272.8	32859911
AllCCS	[M+H-H2O]+	272.6	32859911
AllCCS	[M+NH4]+	272.9	32859911
AllCCS	[M+Na]+	273.0	32859911
AllCCS	[M-H]-	233.7	32859911
AllCCS	[M+Na-2H]-	239.0	32859911
AllCCS	[M+HCOO]-	244.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Soyasaponin IV	[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)OC[C@H](O)[C@H](O)[C@H]1O	3428.9	Standard polar	33892256
Soyasaponin IV	[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)OC[C@H](O)[C@H](O)[C@H]1O	5536.1	Standard non polar	33892256
Soyasaponin IV	[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)OC[C@H](O)[C@H](O)[C@H]1O	6027.7	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 - Soyasaponin IV GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Soyasaponin IV GC-MS (TBDMS_1_8) - 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 - Soyasaponin IV 10V, Negative-QTOF	splash10-014i-0000005900-0ac43ec7e6c35c81160c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin IV 20V, Negative-QTOF	splash10-0159-5300019100-517031d7a784d7bdeab0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin IV 40V, Negative-QTOF	splash10-052b-8100129000-ab2f75c696a2ff04bba1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin IV 10V, Positive-QTOF	splash10-014j-0000102900-ba3045143fd81fa29b87	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin IV 20V, Positive-QTOF	splash10-014i-0101309100-3766d63ff0ee6a4c9462	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Soyasaponin IV 40V, Positive-QTOF	splash10-02t9-1850509100-ada0ae59d112479c78ae	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

Not Available

KNApSAcK ID

C00048545

Chemspider ID

32820241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24721354

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 Soyasaponin IV (HMDB0039518)

MOL for HMDB0039518 (Soyasaponin IV)

3D MOL for HMDB0039518 (Soyasaponin IV)

3D SDF for HMDB0039518 (Soyasaponin IV)

3D-SDF for HMDB0039518 (Soyasaponin IV)

PDB for HMDB0039518 (Soyasaponin IV)

3D PDB for HMDB0039518 (Soyasaponin IV)

SMILES for HMDB0039518 (Soyasaponin IV)

INCHI for HMDB0039518 (Soyasaponin IV)

Structure for HMDB0039518 (Soyasaponin IV)

3D Structure for HMDB0039518 (Soyasaponin IV)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra