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 19:08:17 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034327

Secondary Accession Numbers

HMDB34327

Metabolite Identification

Common Name

Glucoconvallasaponin B

Description

Glucoconvallasaponin B belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Glucoconvallasaponin 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 05061307432D          

 53 60  0  0  0  0            999 V2000
   -0.5509    6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    5.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    7.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    5.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    8.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    6.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    7.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    5.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    9.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    7.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    9.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    6.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    6.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    7.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    6.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   10.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    6.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555    8.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    6.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   10.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0791    8.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5324    8.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    9.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    7.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    7.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    8.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    7.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    6.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    7.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1724   10.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   10.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    5.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   10.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4494    9.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3560    8.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785    9.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    6.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616    8.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    8.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    7.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    6.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852    8.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    7.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    8.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 23  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35  3  1  0  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 35 26  1  0  0  0  0
 36  4  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
 37  9  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 10  1  0  0  0  0
 38 17  1  0  0  0  0
 39 13  1  0  0  0  0
 40 21  1  0  0  0  0
 41 25  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 15  1  0  0  0  0
 48 33  1  0  0  0  0
 49 14  1  0  0  0  0
 49 38  1  0  0  0  0
 50 23  1  0  0  0  0
 50 34  1  0  0  0  0
 51 24  1  0  0  0  0
 51 34  1  0  0  0  0
 52 22  1  0  0  0  0
 52 38  1  0  0  0  0
 53 33  1  0  0  0  0
 53 37  1  0  0  0  0
M  END

HMDB0034327
     RDKit          3D
Glucoconvallasaponin B
115122  0  0  0  0  0  0  0  0999 V2000
   10.3547    0.0785    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    0.3992    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    0.7193    2.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    1.1730    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    0.0125    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -0.9989    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   -0.6607    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -0.5679    2.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -1.4816    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.6768    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.4677    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.1799    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.3400    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.6605    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -0.6040    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.8577   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.8109   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -3.6272   -1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -4.3437   -2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -5.4103   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -5.9573   -3.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -4.8391   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -4.2130   -2.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -3.8740   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -4.5646    0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.0566    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -0.2744   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.5183    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    2.1061   -0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    2.7268    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3932    2.1689    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1495    3.0301   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3490    2.3015   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1728    1.7796   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835    4.1890    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6326    3.7484    1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4029    4.6591    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5026    5.9988    1.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    4.2394    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    4.6789    1.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    2.2389    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    1.5721   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.3537   -1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    0.1857   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313   -0.3974   -2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    0.5079   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.5092   -1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    0.6777   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -0.6220   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -1.8337   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.7902   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363    0.4693    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    1.0004   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900   -0.3778    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7332   -0.6591    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0251    0.9789    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9747    1.3330    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8767   -0.2567    3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    1.4796    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    2.0431    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    1.5153    3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3307   -0.4111   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941   -1.5926    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -2.4196    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.5456    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -2.6313    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.3873    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.5003    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -2.1736    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.6574    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -1.3358    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    0.3118    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -2.6638   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -4.7356   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -3.6585   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -6.2101   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -6.2031   -3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -5.7121   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -4.4316   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -3.4336   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -5.3758    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025   -0.4003    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -1.0914   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    1.8090    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    2.5211    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    3.3602   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0318    1.4421   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9330    2.9602   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5000    0.8548   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9413    4.9786   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3148    3.0180    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573    4.0310    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282    6.4232    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    4.6599   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    4.0752    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    2.3690    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    3.3050   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    2.1007   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    2.1889   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -1.3512   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    0.3708   -2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -0.5025   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    1.6182   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.3631   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.3887   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.8080   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    1.5275   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.1250   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -2.7105   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -1.7264   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.3929   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    1.3092    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    0.1803   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    1.7148   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    1.5902   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 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  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  7  2  1  0
 51  9  1  0
 52  5  1  0
 49 11  1  0
 46 12  1  0
 44 15  1  0
 24 17  1  0
 39 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  7 62  1  0
  7 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 17 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 21 77  1  0
 22 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 43 99  1  0
 45100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 48106  1  0
 48107  1  0
 50108  1  0
 50109  1  0
 50110  1  0
 51111  1  0
 52112  1  0
 53113  1  0
 53114  1  0
 53115  1  0
M  END


  Mrv0541 05061307432D          

 53 60  0  0  0  0            999 V2000
   -0.5509    6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    5.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    7.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    5.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    8.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    6.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    7.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    5.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    9.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    7.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    9.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    6.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    6.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    7.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    6.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   10.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    6.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555    8.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    6.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   10.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0791    8.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5324    8.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    9.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    7.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    7.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    8.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    7.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    6.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    7.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1724   10.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   10.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    5.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   10.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4494    9.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3560    8.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785    9.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    6.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616    8.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    8.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    7.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    6.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852    8.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    7.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    8.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 23  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35  3  1  0  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 35 26  1  0  0  0  0
 36  4  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
 37  9  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 10  1  0  0  0  0
 38 17  1  0  0  0  0
 39 13  1  0  0  0  0
 40 21  1  0  0  0  0
 41 25  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 15  1  0  0  0  0
 48 33  1  0  0  0  0
 49 14  1  0  0  0  0
 49 38  1  0  0  0  0
 50 23  1  0  0  0  0
 50 34  1  0  0  0  0
 51 24  1  0  0  0  0
 51 34  1  0  0  0  0
 52 22  1  0  0  0  0
 52 38  1  0  0  0  0
 53 33  1  0  0  0  0
 53 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034327

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5(OC6OCC(O)C(O)C6O)C(O)C(CC(O)C5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3

> <INCHI_KEY>
WTBJYOOHMFWKMY-UHFFFAOYSA-N

> <FORMULA>
C38H62O15

> <MOLECULAR_WEIGHT>
758.8899

> <EXACT_MASS>
758.408871314

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
81.40343642768404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dioloxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.8044449390000018

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.387313762559511

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.892898785626176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008415479428807

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999993

> <JCHEM_REFRACTIVITY>
182.33350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dioloxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034327
     RDKit          3D
Glucoconvallasaponin B
115122  0  0  0  0  0  0  0  0999 V2000
   10.3547    0.0785    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    0.3992    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    0.7193    2.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    1.1730    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    0.0125    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -0.9989    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   -0.6607    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -0.5679    2.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -1.4816    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.6768    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.4677    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.1799    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.3400    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.6605    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -0.6040    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.8577   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.8109   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -3.6272   -1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -4.3437   -2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -5.4103   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -5.9573   -3.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -4.8391   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -4.2130   -2.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -3.8740   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -4.5646    0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.0566    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -0.2744   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.5183    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    2.1061   -0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    2.7268    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3932    2.1689    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1495    3.0301   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3490    2.3015   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1728    1.7796   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835    4.1890    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6326    3.7484    1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4029    4.6591    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5026    5.9988    1.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    4.2394    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    4.6789    1.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    2.2389    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    1.5721   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.3537   -1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    0.1857   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313   -0.3974   -2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    0.5079   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.5092   -1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    0.6777   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -0.6220   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -1.8337   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.7902   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363    0.4693    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    1.0004   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900   -0.3778    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7332   -0.6591    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0251    0.9789    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9747    1.3330    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8767   -0.2567    3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    1.4796    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    2.0431    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    1.5153    3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3307   -0.4111   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941   -1.5926    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -2.4196    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.5456    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -2.6313    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.3873    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.5003    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -2.1736    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.6574    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -1.3358    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    0.3118    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -2.6638   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -4.7356   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -3.6585   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -6.2101   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -6.2031   -3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -5.7121   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -4.4316   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -3.4336   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -5.3758    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025   -0.4003    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -1.0914   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    1.8090    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    2.5211    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    3.3602   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0318    1.4421   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9330    2.9602   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5000    0.8548   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9413    4.9786   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3148    3.0180    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573    4.0310    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282    6.4232    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    4.6599   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    4.0752    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    2.3690    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    3.3050   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    2.1007   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    2.1889   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -1.3512   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    0.3708   -2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -0.5025   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    1.6182   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.3631   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.3887   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.8080   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    1.5275   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.1250   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -2.7105   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -1.7264   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.3929   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    1.3092    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    0.1803   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    1.7148   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    1.5902   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 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  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  7  2  1  0
 51  9  1  0
 52  5  1  0
 49 11  1  0
 46 12  1  0
 44 15  1  0
 24 17  1  0
 39 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  7 62  1  0
  7 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 17 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 21 77  1  0
 22 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 43 99  1  0
 45100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 48106  1  0
 48107  1  0
 50108  1  0
 50109  1  0
 50110  1  0
 51111  1  0
 52112  1  0
 53113  1  0
 53114  1  0
 53115  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      -1.028  11.906   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.394  10.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.685  10.751   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.437  10.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.467  10.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.436  14.889   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.900  10.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.362  10.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.974  14.979   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.987  11.214   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.112  14.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.512  11.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.431  17.910   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.035  13.596   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.281  17.552   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.491  12.156   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.626  11.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.745  13.513   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.591  12.226   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.208  13.423   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.972  18.928   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.744  13.799   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.203  12.495   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.277  16.623   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.975  11.029   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.994  12.279   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.510  19.018   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.814  16.713   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.660  15.426   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.356  17.731   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.969  14.050   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.357  13.781   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.665  16.355   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.432  13.960   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.516  12.047   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.128  12.316   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.820  13.692   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.531  12.655   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.122  19.286   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.126  20.215   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.283   9.653   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.201  20.394   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      19.506  18.089   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.198  15.516   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.893  17.821   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      19.815  12.763   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.048  15.158   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.127  16.265   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.555  13.846   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.741  12.584   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      16.586  15.247   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.222  14.031   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.511  15.068   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   10   16                                                       
CONECT    6    9   18                                                       
CONECT    7    8   19                                                       
CONECT    8    7   35                                                       
CONECT    9    6   37                                                       
CONECT   10    5   38                                                       
CONECT   11   20   22                                                       
CONECT   12   23   25                                                       
CONECT   13   24   39                                                       
CONECT   14   16   49                                                       
CONECT   15   21   48                                                       
CONECT   16    1    5   14                                                  
CONECT   17    2   26   38                                                  
CONECT   18    6   19   20                                                  
CONECT   19    7   18   36                                                  
CONECT   20   11   18   35                                                  
CONECT   21   15   27   40                                                  
CONECT   22   11   26   52                                                  
CONECT   23   12   32   50                                                  
CONECT   24   13   28   51                                                  
CONECT   25   12   36   41                                                  
CONECT   26   17   22   35                                                  
CONECT   27   21   30   42                                                  
CONECT   28   24   29   43                                                  
CONECT   29   28   31   44                                                  
CONECT   30   27   33   45                                                  
CONECT   31   29   34   46                                                  
CONECT   32   23   37   47                                                  
CONECT   33   30   48   53                                                  
CONECT   34   31   50   51                                                  
CONECT   35    3    8   20   26                                             
CONECT   36    4   19   25   37                                             
CONECT   37    9   32   36   53                                             
CONECT   38   10   17   49   52                                             
CONECT   39   13                                                            
CONECT   40   21                                                            
CONECT   41   25                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   15   33                                                       
CONECT   49   14   38                                                       
CONECT   50   23   34                                                       
CONECT   51   24   34                                                       
CONECT   52   22   38                                                       
CONECT   53   33   37                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

COMPND    HMDB0034327
HETATM    1  C1  UNL     1      10.355   0.079   1.976  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.944   0.399   1.625  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.080   0.719   2.811  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.733   1.173   2.233  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.130   0.012   1.488  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.006  -0.999   1.218  1.00  0.00           O  
HETATM    7  C6  UNL     1       8.258  -0.661   0.809  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.075  -0.568   2.215  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.532  -1.482   1.315  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.020  -1.677   1.564  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.513  -0.468   0.860  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.074  -0.180   0.842  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.183  -1.340   1.327  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.152  -0.660   1.512  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.753  -0.604   0.068  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.806  -1.858  -0.225  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.104  -2.811  -0.975  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.006  -3.627  -1.246  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.166  -4.344  -2.425  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.206  -5.410  -2.176  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.685  -5.957  -3.389  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.387  -4.839  -1.474  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.242  -4.213  -2.401  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.071  -3.874  -0.362  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.377  -4.565   0.622  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.103   0.057   0.311  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.058  -0.274  -0.643  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.131   1.518   0.530  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.151   2.106  -0.235  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.116   2.727   0.525  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.393   2.169   0.297  1.00  0.00           O  
HETATM   32  C22 UNL     1      -7.149   3.030  -0.498  1.00  0.00           C  
HETATM   33  C23 UNL     1      -8.349   2.302  -1.016  1.00  0.00           C  
HETATM   34  O11 UNL     1      -9.173   1.780  -0.038  1.00  0.00           O  
HETATM   35  C24 UNL     1      -7.583   4.189   0.355  1.00  0.00           C  
HETATM   36  O12 UNL     1      -8.633   3.748   1.172  1.00  0.00           O  
HETATM   37  C25 UNL     1      -6.403   4.659   1.221  1.00  0.00           C  
HETATM   38  O13 UNL     1      -6.503   5.999   1.429  1.00  0.00           O  
HETATM   39  C26 UNL     1      -5.139   4.239   0.445  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.008   4.679   1.170  1.00  0.00           O  
HETATM   41  C27 UNL     1      -1.885   2.239   0.093  1.00  0.00           C  
HETATM   42  C28 UNL     1      -1.474   1.572  -1.159  1.00  0.00           C  
HETATM   43  O15 UNL     1      -2.554   1.354  -1.990  1.00  0.00           O  
HETATM   44  C29 UNL     1      -0.854   0.186  -0.819  1.00  0.00           C  
HETATM   45  C30 UNL     1      -0.831  -0.397  -2.236  1.00  0.00           C  
HETATM   46  C31 UNL     1       0.526   0.508  -0.336  1.00  0.00           C  
HETATM   47  C32 UNL     1       1.424   0.509  -1.564  1.00  0.00           C  
HETATM   48  C33 UNL     1       2.902   0.678  -1.168  1.00  0.00           C  
HETATM   49  C34 UNL     1       3.197  -0.622  -0.478  1.00  0.00           C  
HETATM   50  C35 UNL     1       2.795  -1.834  -1.232  1.00  0.00           C  
HETATM   51  C36 UNL     1       4.618  -0.790  -0.054  1.00  0.00           C  
HETATM   52  C37 UNL     1       5.336   0.469   0.269  1.00  0.00           C  
HETATM   53  C38 UNL     1       6.182   1.000  -0.850  1.00  0.00           C  
HETATM   54  H1  UNL     1      10.490  -0.378   2.963  1.00  0.00           H  
HETATM   55  H2  UNL     1      10.733  -0.659   1.226  1.00  0.00           H  
HETATM   56  H3  UNL     1      11.025   0.979   1.856  1.00  0.00           H  
HETATM   57  H4  UNL     1       8.975   1.333   0.990  1.00  0.00           H  
HETATM   58  H5  UNL     1       7.877  -0.257   3.337  1.00  0.00           H  
HETATM   59  H6  UNL     1       8.501   1.480   3.482  1.00  0.00           H  
HETATM   60  H7  UNL     1       6.948   2.043   1.586  1.00  0.00           H  
HETATM   61  H8  UNL     1       6.143   1.515   3.095  1.00  0.00           H  
HETATM   62  H9  UNL     1       8.331  -0.411  -0.277  1.00  0.00           H  
HETATM   63  H10 UNL     1       8.894  -1.593   0.918  1.00  0.00           H  
HETATM   64  H11 UNL     1       5.081  -2.420   1.309  1.00  0.00           H  
HETATM   65  H12 UNL     1       2.852  -1.546   2.650  1.00  0.00           H  
HETATM   66  H13 UNL     1       2.686  -2.631   1.151  1.00  0.00           H  
HETATM   67  H14 UNL     1       3.091   0.387   1.346  1.00  0.00           H  
HETATM   68  H15 UNL     1       0.923   0.500   1.759  1.00  0.00           H  
HETATM   69  H16 UNL     1       0.181  -2.174   0.654  1.00  0.00           H  
HETATM   70  H17 UNL     1       0.594  -1.657   2.311  1.00  0.00           H  
HETATM   71  H18 UNL     1      -1.840  -1.336   2.074  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.082   0.312   1.971  1.00  0.00           H  
HETATM   73  H20 UNL     1      -2.572  -2.664  -1.995  1.00  0.00           H  
HETATM   74  H21 UNL     1      -0.191  -4.736  -2.724  1.00  0.00           H  
HETATM   75  H22 UNL     1      -1.510  -3.658  -3.224  1.00  0.00           H  
HETATM   76  H23 UNL     1      -1.734  -6.210  -1.550  1.00  0.00           H  
HETATM   77  H24 UNL     1      -3.642  -6.203  -3.281  1.00  0.00           H  
HETATM   78  H25 UNL     1      -3.962  -5.712  -1.041  1.00  0.00           H  
HETATM   79  H26 UNL     1      -5.202  -4.432  -2.180  1.00  0.00           H  
HETATM   80  H27 UNL     1      -4.002  -3.434  -0.023  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.916  -5.376   0.293  1.00  0.00           H  
HETATM   82  H29 UNL     1      -3.502  -0.400   1.271  1.00  0.00           H  
HETATM   83  H30 UNL     1      -4.519  -1.091  -0.367  1.00  0.00           H  
HETATM   84  H31 UNL     1      -3.345   1.809   1.578  1.00  0.00           H  
HETATM   85  H32 UNL     1      -4.878   2.521   1.582  1.00  0.00           H  
HETATM   86  H33 UNL     1      -6.576   3.360  -1.396  1.00  0.00           H  
HETATM   87  H34 UNL     1      -8.032   1.442  -1.678  1.00  0.00           H  
HETATM   88  H35 UNL     1      -8.933   2.960  -1.723  1.00  0.00           H  
HETATM   89  H36 UNL     1      -9.500   0.855  -0.274  1.00  0.00           H  
HETATM   90  H37 UNL     1      -7.941   4.979  -0.329  1.00  0.00           H  
HETATM   91  H38 UNL     1      -8.315   3.018   1.767  1.00  0.00           H  
HETATM   92  H39 UNL     1      -6.457   4.031   2.156  1.00  0.00           H  
HETATM   93  H40 UNL     1      -7.128   6.423   0.776  1.00  0.00           H  
HETATM   94  H41 UNL     1      -5.226   4.660  -0.545  1.00  0.00           H  
HETATM   95  H42 UNL     1      -4.005   4.075   1.975  1.00  0.00           H  
HETATM   96  H43 UNL     1      -1.119   2.369   0.866  1.00  0.00           H  
HETATM   97  H44 UNL     1      -2.133   3.305  -0.204  1.00  0.00           H  
HETATM   98  H45 UNL     1      -0.682   2.101  -1.726  1.00  0.00           H  
HETATM   99  H46 UNL     1      -2.775   2.189  -2.490  1.00  0.00           H  
HETATM  100  H47 UNL     1      -0.345  -1.351  -2.329  1.00  0.00           H  
HETATM  101  H48 UNL     1      -0.453   0.371  -2.963  1.00  0.00           H  
HETATM  102  H49 UNL     1      -1.897  -0.502  -2.526  1.00  0.00           H  
HETATM  103  H50 UNL     1       0.535   1.618  -0.079  1.00  0.00           H  
HETATM  104  H51 UNL     1       1.207   1.363  -2.234  1.00  0.00           H  
HETATM  105  H52 UNL     1       1.401  -0.389  -2.163  1.00  0.00           H  
HETATM  106  H53 UNL     1       3.435   0.808  -2.113  1.00  0.00           H  
HETATM  107  H54 UNL     1       2.953   1.527  -0.486  1.00  0.00           H  
HETATM  108  H55 UNL     1       1.756  -2.125  -1.165  1.00  0.00           H  
HETATM  109  H56 UNL     1       3.392  -2.710  -0.848  1.00  0.00           H  
HETATM  110  H57 UNL     1       3.125  -1.726  -2.293  1.00  0.00           H  
HETATM  111  H58 UNL     1       5.163  -1.393  -0.791  1.00  0.00           H  
HETATM  112  H59 UNL     1       4.715   1.309   0.623  1.00  0.00           H  
HETATM  113  H60 UNL     1       6.396   0.180  -1.555  1.00  0.00           H  
HETATM  114  H61 UNL     1       5.537   1.715  -1.440  1.00  0.00           H  
HETATM  115  H62 UNL     1       7.039   1.590  -0.523  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    7   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6    8   52
CONECT    6    7
CONECT    7   62   63
CONECT    8    9
CONECT    9   10   51   64
CONECT   10   11   65   66
CONECT   11   12   49   67
CONECT   12   13   46   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   26   44
CONECT   16   17
CONECT   17   18   24   73
CONECT   18   19
CONECT   19   20   74   75
CONECT   20   21   22   76
CONECT   21   77
CONECT   22   23   24   78
CONECT   23   79
CONECT   24   25   80
CONECT   25   81
CONECT   26   27   28   82
CONECT   27   83
CONECT   28   29   41   84
CONECT   29   30
CONECT   30   31   39   85
CONECT   31   32
CONECT   32   33   35   86
CONECT   33   34   87   88
CONECT   34   89
CONECT   35   36   37   90
CONECT   36   91
CONECT   37   38   39   92
CONECT   38   93
CONECT   39   40   94
CONECT   40   95
CONECT   41   42   96   97
CONECT   42   43   44   98
CONECT   43   99
CONECT   44   45   46
CONECT   45  100  101  102
CONECT   46   47  103
CONECT   47   48  104  105
CONECT   48   49  106  107
CONECT   49   50   51
CONECT   50  108  109  110
CONECT   51   52  111
CONECT   52   53  112
CONECT   53  113  114  115
END

HMDB0034327
     RDKit          3D
Glucoconvallasaponin B
115122  0  0  0  0  0  0  0  0999 V2000
   10.3547    0.0785    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    0.3992    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    0.7193    2.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    1.1730    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    0.0125    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -0.9989    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   -0.6607    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -0.5679    2.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -1.4816    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.6768    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.4677    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.1799    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.3400    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.6605    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -0.6040    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.8577   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.8109   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -3.6272   -1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -4.3437   -2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -5.4103   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -5.9573   -3.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -4.8391   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -4.2130   -2.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -3.8740   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -4.5646    0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.0566    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -0.2744   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.5183    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    2.1061   -0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    2.7268    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3932    2.1689    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1495    3.0301   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3490    2.3015   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1728    1.7796   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835    4.1890    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6326    3.7484    1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4029    4.6591    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5026    5.9988    1.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    4.2394    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    4.6789    1.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    2.2389    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    1.5721   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.3537   -1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    0.1857   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313   -0.3974   -2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    0.5079   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.5092   -1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    0.6777   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -0.6220   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -1.8337   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.7902   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363    0.4693    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    1.0004   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900   -0.3778    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7332   -0.6591    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0251    0.9789    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9747    1.3330    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8767   -0.2567    3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    1.4796    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    2.0431    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    1.5153    3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3307   -0.4111   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941   -1.5926    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -2.4196    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.5456    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -2.6313    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.3873    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.5003    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -2.1736    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.6574    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -1.3358    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    0.3118    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -2.6638   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -4.7356   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -3.6585   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -6.2101   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -6.2031   -3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -5.7121   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -4.4316   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -3.4336   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -5.3758    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025   -0.4003    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -1.0914   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    1.8090    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    2.5211    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    3.3602   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0318    1.4421   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9330    2.9602   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5000    0.8548   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9413    4.9786   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3148    3.0180    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573    4.0310    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282    6.4232    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    4.6599   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    4.0752    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    2.3690    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    3.3050   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    2.1007   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    2.1889   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -1.3512   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    0.3708   -2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -0.5025   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    1.6182   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.3631   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.3887   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.8080   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    1.5275   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.1250   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -2.7105   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -1.7264   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.3929   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    1.3092    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    0.1803   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    1.7148   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    1.5902   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 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  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  7  2  1  0
 51  9  1  0
 52  5  1  0
 49 11  1  0
 46 12  1  0
 44 15  1  0
 24 17  1  0
 39 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  7 62  1  0
  7 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 17 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 21 77  1  0
 22 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 43 99  1  0
 45100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 48106  1  0
 48107  1  0
 50108  1  0
 50109  1  0
 50110  1  0
 51111  1  0
 52112  1  0
 53113  1  0
 53114  1  0
 53115  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂O₁₅

Average Molecular Weight

758.8899

Monoisotopic Molecular Weight

758.408871314

IUPAC Name

2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dioloxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dioloxy}oxane-3,4,5-triol

CAS Registry Number

16939-88-1

SMILES

CC1C2C(CC3C4CCC5(OC6OCC(O)C(O)C6O)C(O)C(CC(O)C5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3

InChI Key

WTBJYOOHMFWKMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

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: HMDB0034327)

Biofluid or Excreta

Urine (HMDB: HMDB0034327)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034327)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034327)

Source

Endogenous

Endogenous (HMDB: HMDB0034327)

Animal

Animal (HMDB: HMDB0034327)

Exogenous

Food

Food (HMDB: HMDB0034327)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034327)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034327)

Cellular process

Cell signaling (HMDB: HMDB0034327)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034327)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034327)

Nutrient

Nutrient (HMDB: HMDB0034327)

Molecular messenger

Signaling molecule (HMDB: HMDB0034327)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034327)

Emulsifier (HMDB: HMDB0034327)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	221 - 222.5 °C	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	1.3 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-0.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	237.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	182.33 m³·mol⁻¹	ChemAxon
Polarizability	81.4 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	266.068	31661259
DarkChem	[M-H]-	254.562	31661259
DeepCCS	[M-2H]-	296.53	30932474
DeepCCS	[M+Na]+	270.858	30932474
AllCCS	[M+H]+	260.8	32859911
AllCCS	[M+H-H2O]+	260.7	32859911
AllCCS	[M+NH4]+	260.9	32859911
AllCCS	[M+Na]+	260.9	32859911
AllCCS	[M-H]-	248.5	32859911
AllCCS	[M+Na-2H]-	253.4	32859911
AllCCS	[M+HCOO]-	258.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucoconvallasaponin B	CC1C2C(CC3C4CCC5(OC6OCC(O)C(O)C6O)C(O)C(CC(O)C5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	3816.7	Standard polar	33892256
Glucoconvallasaponin B	CC1C2C(CC3C4CCC5(OC6OCC(O)C(O)C6O)C(O)C(CC(O)C5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	4913.7	Standard non polar	33892256
Glucoconvallasaponin B	CC1C2C(CC3C4CCC5(OC6OCC(O)C(O)C6O)C(O)C(CC(O)C5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	5748.9	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 - Glucoconvallasaponin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoconvallasaponin B GC-MS (TBDMS_1_9) - 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 - Glucoconvallasaponin B 10V, Positive-QTOF	splash10-056u-2100397800-919a8d05c8439d022182	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 20V, Positive-QTOF	splash10-08i0-1200953100-de563f5bfef0c4a7ed77	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 40V, Positive-QTOF	splash10-03di-4200912000-978723bd0edc282bc3f7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 10V, Negative-QTOF	splash10-0ar1-6500166900-5b9b183016acc6b3ee0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 20V, Negative-QTOF	splash10-056s-2300394300-adfc455c767132382113	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 40V, Negative-QTOF	splash10-08fr-9400871000-ad5d4d176bf5d35eb573	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 10V, Positive-QTOF	splash10-0a4i-0000008900-64a3e36cb604526d5157	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 20V, Positive-QTOF	splash10-0aor-1200129700-f2a48f27a07639e0c7a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 40V, Positive-QTOF	splash10-08g0-9400008000-779a13c89c4d6a58c89b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 10V, Negative-QTOF	splash10-0a4i-0100001900-9d4764248420a9ece7e1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 20V, Negative-QTOF	splash10-0a4i-9200026500-f70442f9d50022ef59bd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoconvallasaponin B 40V, Negative-QTOF	splash10-0a59-9400001000-8ca9a10a1177477906eb	2021-09-25	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

FDB012685

KNApSAcK ID

Not Available

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

15560211

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 Glucoconvallasaponin B (HMDB0034327)

MOL for HMDB0034327 (Glucoconvallasaponin B)

3D MOL for HMDB0034327 (Glucoconvallasaponin B)

3D SDF for HMDB0034327 (Glucoconvallasaponin B)

3D-SDF for HMDB0034327 (Glucoconvallasaponin B)

PDB for HMDB0034327 (Glucoconvallasaponin B)

3D PDB for HMDB0034327 (Glucoconvallasaponin B)

SMILES for HMDB0034327 (Glucoconvallasaponin B)

INCHI for HMDB0034327 (Glucoconvallasaponin B)

Structure for HMDB0034327 (Glucoconvallasaponin B)

3D Structure for HMDB0034327 (Glucoconvallasaponin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra