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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:31:08 UTC

Update Date

2021-09-26 23:11:41 UTC

HMDB ID

HMDB0256195

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pedunculoside

Description

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 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 very few articles have been published on 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pedunculoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pedunculoside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004161519492D          

 46 51  0  0  0  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0256195
     RDKit          3D
Pedunculoside
104109  0  0  0  0  0  0  0  0999 V2000
    4.1801   -3.6193   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -2.4111   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -2.1342    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -1.8564    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.8943    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.4317    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    1.4146    1.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    0.6266    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    1.8659    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    1.6639    1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    1.5277    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115    1.1305    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566   -0.0818    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715    2.7724   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    3.7033    0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683    3.3778   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.8948   -2.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    2.3836   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    1.3704   -1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -0.7858    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -0.5514    1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.4963    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -2.9059    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -1.1807   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.6856   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.3600   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.5581   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.6803   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    1.3013   -2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    1.7333    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    2.9432   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    2.6862    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    3.5865   -0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345    1.3328    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9733    1.3190   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660    0.9855    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882    1.9602    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    0.2320   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -0.4324    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.5631    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -1.4882    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -2.8909   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -1.3748   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -2.6556   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.9340   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -3.7528    0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -3.5366   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -3.7695   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -4.5499   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -1.5612   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.3815    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -3.0826    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -2.7429    2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -1.2808    2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.6195    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    0.7179   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979    0.9248    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972    1.9324    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -0.7886    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364    2.5011   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    4.6276   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    4.2245   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    4.8543   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.9323   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    0.9730   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.5724    3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.1410    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    0.4942    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -0.5365    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -3.6666    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -2.9663    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -3.2056    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -0.4910   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.0478   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    0.6427   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -1.1203   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    0.5725   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    2.0848   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    1.8521   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    2.0667   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    1.5328    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    3.6666    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    3.4518   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    3.0462    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899    4.4756   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    0.4873   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994    2.3035   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001    1.0597   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901    1.0175    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    0.0503    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8550    2.5446    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.5271   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.3420    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.8030    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -2.5032    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -1.6491    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -2.8358   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -3.0549   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -3.6766    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.6367   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -3.9268   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -2.8755   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -2.1734   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.4884   -0.1599 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 34 38  1  0
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 45101  1  0
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 46104  1  0
M  END

  Mrv1533004161519492D          

 46 51  0  0  0  0            999 V2000
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    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 13 27  1  0  0  0  0
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 10 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
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 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256195

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3

> <INCHI_KEY>
LARPFJIXBULVPK-UHFFFAOYSA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.85

> <EXACT_MASS>
650.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
71.07936076571906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.7957126646666675

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.155389516680973

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191556858334797

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
169.50900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256195
     RDKit          3D
Pedunculoside
104109  0  0  0  0  0  0  0  0999 V2000
    4.1801   -3.6193   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -2.4111   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -2.1342    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -1.8564    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.8943    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.4317    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    1.4146    1.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    0.6266    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    1.8659    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    1.6639    1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    1.5277    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115    1.1305    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566   -0.0818    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715    2.7724   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    3.7033    0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683    3.3778   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.8948   -2.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    2.3836   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    1.3704   -1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -0.7858    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -0.5514    1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.4963    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -2.9059    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -1.1807   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.6856   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.3600   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.5581   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.6803   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    1.3013   -2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    1.7333    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    2.9432   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    2.6862    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    3.5865   -0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345    1.3328    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9733    1.3190   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660    0.9855    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882    1.9602    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    0.2320   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -0.4324    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.5631    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -1.4882    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -2.8909   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -1.3748   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -2.6556   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.9340   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -3.7528    0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -3.5366   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -3.7695   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -4.5499   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -1.5612   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2644   -3.0826    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -2.7429    2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -1.2808    2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.6195    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    0.7179   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979    0.9248    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972    1.9324    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -0.7886    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364    2.5011   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    4.6276   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    4.2245   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    4.8543   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.9323   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    0.9730   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.5724    3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.1410    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    0.4942    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -0.5365    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -3.6666    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -2.9663    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -3.2056    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -0.4910   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.0478   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    0.6427   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -1.1203   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    0.5725   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    2.0848   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    1.8521   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    2.0667   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    1.5328    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    3.6666    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    3.4518   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    3.0462    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899    4.4756   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    0.4873   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994    2.3035   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001    1.0597   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901    1.0175    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    0.0503    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8550    2.5446    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.5271   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.3420    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.8030    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -2.5032    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -1.6491    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -2.8358   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -3.0549   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -3.6766    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.6367   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -3.9268   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -2.8755   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -2.1734   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.4884   -0.1599 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 28 30  1  0
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 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
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 36 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 24 43  1  0
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 44 45  1  0
 44 46  1  0
 44  2  1  0
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 18  9  1  0
 41 22  1  0
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  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
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 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.157  -5.597   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.410  -6.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.596 -12.471   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   27                                             
CONECT    9    8                                                            
CONECT   10    8   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   16   24                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   24                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   20   14   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    8   13   28                                             
CONECT   28   27                                                            
CONECT   29   10    5   30                                                  
CONECT   30   29    2   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0256195
HETATM    1  C1  UNL     1       4.180  -3.619  -0.857  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.472  -2.411  -0.316  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.787  -2.134   1.132  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.623  -1.856   2.006  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.605  -0.894   1.379  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.333   0.432   1.357  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.861   1.415   1.983  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.507   0.627   0.676  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.200   1.866   0.648  1.00  0.00           C  
HETATM   10  O3  UNL     1       5.435   1.664   1.255  1.00  0.00           O  
HETATM   11  C8  UNL     1       6.471   1.528   0.359  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.711   1.131   1.118  1.00  0.00           C  
HETATM   13  O4  UNL     1       7.457  -0.082   1.763  1.00  0.00           O  
HETATM   14  C10 UNL     1       6.772   2.772  -0.423  1.00  0.00           C  
HETATM   15  O5  UNL     1       7.514   3.703   0.273  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.468   3.378  -0.873  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.510   3.895  -2.145  1.00  0.00           O  
HETATM   18  C12 UNL     1       4.353   2.384  -0.767  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.448   1.370  -1.696  1.00  0.00           O  
HETATM   20  C13 UNL     1       0.471  -0.786   2.314  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.896  -0.551   1.735  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.197  -1.496   0.610  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.003  -2.906   1.195  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.130  -1.181  -0.383  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.462  -0.686  -1.550  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.806  -0.360  -2.093  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.859  -0.558  -1.092  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.634   0.680  -0.806  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.912   1.301  -2.191  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.057   1.733   0.022  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.962   2.943  -0.033  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.372   2.686   0.285  1.00  0.00           C  
HETATM   33  O8  UNL     1      -6.133   3.587  -0.507  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.935   1.333   0.046  1.00  0.00           C  
HETATM   35  C27 UNL     1      -6.973   1.319  -1.085  1.00  0.00           C  
HETATM   36  C28 UNL     1      -6.766   0.985   1.298  1.00  0.00           C  
HETATM   37  O9  UNL     1      -7.788   1.960   1.447  1.00  0.00           O  
HETATM   38  C29 UNL     1      -4.939   0.232  -0.175  1.00  0.00           C  
HETATM   39  C30 UNL     1      -4.618  -0.432   1.106  1.00  0.00           C  
HETATM   40  C31 UNL     1      -3.650  -1.563   1.056  1.00  0.00           C  
HETATM   41  C32 UNL     1      -2.563  -1.488   0.040  1.00  0.00           C  
HETATM   42  C33 UNL     1      -2.613  -2.891  -0.654  1.00  0.00           C  
HETATM   43  C34 UNL     1       1.320  -1.375  -0.017  1.00  0.00           C  
HETATM   44  C35 UNL     1       1.939  -2.656  -0.410  1.00  0.00           C  
HETATM   45  C36 UNL     1       1.629  -2.934  -1.874  1.00  0.00           C  
HETATM   46  O10 UNL     1       1.777  -3.753   0.380  1.00  0.00           O  
HETATM   47  H1  UNL     1       4.428  -3.537  -1.938  1.00  0.00           H  
HETATM   48  H2  UNL     1       5.105  -3.769  -0.244  1.00  0.00           H  
HETATM   49  H3  UNL     1       3.590  -4.550  -0.737  1.00  0.00           H  
HETATM   50  H4  UNL     1       3.675  -1.561  -0.972  1.00  0.00           H  
HETATM   51  H5  UNL     1       4.594  -1.381   1.163  1.00  0.00           H  
HETATM   52  H6  UNL     1       4.264  -3.083   1.522  1.00  0.00           H  
HETATM   53  H7  UNL     1       2.150  -2.743   2.442  1.00  0.00           H  
HETATM   54  H8  UNL     1       3.018  -1.281   2.898  1.00  0.00           H  
HETATM   55  H9  UNL     1       3.650   2.619   1.249  1.00  0.00           H  
HETATM   56  H10 UNL     1       6.263   0.718  -0.377  1.00  0.00           H  
HETATM   57  H11 UNL     1       8.498   0.925   0.354  1.00  0.00           H  
HETATM   58  H12 UNL     1       7.997   1.932   1.823  1.00  0.00           H  
HETATM   59  H13 UNL     1       8.082  -0.789   1.515  1.00  0.00           H  
HETATM   60  H14 UNL     1       7.336   2.501  -1.340  1.00  0.00           H  
HETATM   61  H15 UNL     1       7.334   4.628  -0.072  1.00  0.00           H  
HETATM   62  H16 UNL     1       5.249   4.225  -0.178  1.00  0.00           H  
HETATM   63  H17 UNL     1       5.757   4.854  -2.181  1.00  0.00           H  
HETATM   64  H18 UNL     1       3.397   2.932  -0.992  1.00  0.00           H  
HETATM   65  H19 UNL     1       3.540   0.973  -1.891  1.00  0.00           H  
HETATM   66  H20 UNL     1       0.497  -1.572   3.121  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.639   0.141   2.964  1.00  0.00           H  
HETATM   68  H22 UNL     1      -0.833   0.494   1.336  1.00  0.00           H  
HETATM   69  H23 UNL     1      -1.607  -0.537   2.566  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.912  -3.667   0.398  1.00  0.00           H  
HETATM   71  H25 UNL     1      -0.252  -2.966   1.970  1.00  0.00           H  
HETATM   72  H26 UNL     1      -1.946  -3.206   1.751  1.00  0.00           H  
HETATM   73  H27 UNL     1       0.434  -0.491  -2.207  1.00  0.00           H  
HETATM   74  H28 UNL     1      -1.898  -1.048  -3.001  1.00  0.00           H  
HETATM   75  H29 UNL     1      -1.807   0.643  -2.586  1.00  0.00           H  
HETATM   76  H30 UNL     1      -3.679  -1.120  -1.712  1.00  0.00           H  
HETATM   77  H31 UNL     1      -3.795   0.572  -3.002  1.00  0.00           H  
HETATM   78  H32 UNL     1      -3.133   2.085  -2.338  1.00  0.00           H  
HETATM   79  H33 UNL     1      -4.864   1.852  -2.219  1.00  0.00           H  
HETATM   80  H34 UNL     1      -2.074   2.067  -0.380  1.00  0.00           H  
HETATM   81  H35 UNL     1      -2.903   1.533   1.096  1.00  0.00           H  
HETATM   82  H36 UNL     1      -3.529   3.667   0.722  1.00  0.00           H  
HETATM   83  H37 UNL     1      -3.794   3.452  -1.004  1.00  0.00           H  
HETATM   84  H38 UNL     1      -5.576   3.046   1.338  1.00  0.00           H  
HETATM   85  H39 UNL     1      -6.190   4.476  -0.079  1.00  0.00           H  
HETATM   86  H40 UNL     1      -6.767   0.487  -1.814  1.00  0.00           H  
HETATM   87  H41 UNL     1      -7.099   2.303  -1.557  1.00  0.00           H  
HETATM   88  H42 UNL     1      -8.000   1.060  -0.711  1.00  0.00           H  
HETATM   89  H43 UNL     1      -6.190   1.017   2.217  1.00  0.00           H  
HETATM   90  H44 UNL     1      -7.361   0.050   1.133  1.00  0.00           H  
HETATM   91  H45 UNL     1      -7.855   2.545   0.680  1.00  0.00           H  
HETATM   92  H46 UNL     1      -5.440  -0.527  -0.841  1.00  0.00           H  
HETATM   93  H47 UNL     1      -4.321   0.342   1.842  1.00  0.00           H  
HETATM   94  H48 UNL     1      -5.602  -0.803   1.531  1.00  0.00           H  
HETATM   95  H49 UNL     1      -4.280  -2.503   0.989  1.00  0.00           H  
HETATM   96  H50 UNL     1      -3.195  -1.649   2.063  1.00  0.00           H  
HETATM   97  H51 UNL     1      -3.495  -2.836  -1.373  1.00  0.00           H  
HETATM   98  H52 UNL     1      -1.753  -3.055  -1.292  1.00  0.00           H  
HETATM   99  H53 UNL     1      -2.874  -3.677   0.048  1.00  0.00           H  
HETATM  100  H54 UNL     1       1.911  -0.637  -0.672  1.00  0.00           H  
HETATM  101  H55 UNL     1       2.029  -3.927  -2.183  1.00  0.00           H  
HETATM  102  H56 UNL     1       0.532  -2.876  -1.989  1.00  0.00           H  
HETATM  103  H57 UNL     1       2.092  -2.173  -2.503  1.00  0.00           H  
HETATM  104  H58 UNL     1       1.383  -4.488  -0.160  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   44   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   20   43
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   55
CONECT   10   11
CONECT   11   12   14   56
CONECT   12   13   57   58
CONECT   13   59
CONECT   14   15   16   60
CONECT   15   61
CONECT   16   17   18   62
CONECT   17   63
CONECT   18   19   64
CONECT   19   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   24   41
CONECT   23   70   71   72
CONECT   24   25   25   43
CONECT   25   26   73
CONECT   26   27   74   75
CONECT   27   28   41   76
CONECT   28   29   30   38
CONECT   29   77   78   79
CONECT   30   31   80   81
CONECT   31   32   82   83
CONECT   32   33   34   84
CONECT   33   85
CONECT   34   35   36   38
CONECT   35   86   87   88
CONECT   36   37   89   90
CONECT   37   91
CONECT   38   39   92
CONECT   39   40   93   94
CONECT   40   41   95   96
CONECT   41   42
CONECT   42   97   98   99
CONECT   43   44  100
CONECT   44   45   46
CONECT   45  101  102  103
CONECT   46  104
END

HMDB0256195
     RDKit          3D
Pedunculoside
104109  0  0  0  0  0  0  0  0999 V2000
    4.1801   -3.6193   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -2.4111   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -2.1342    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -1.8564    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.8943    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.4317    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    1.4146    1.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    0.6266    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    1.8659    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    1.6639    1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    1.5277    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115    1.1305    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566   -0.0818    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715    2.7724   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    3.7033    0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683    3.3778   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.8948   -2.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    2.3836   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    1.3704   -1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -0.7858    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -0.5514    1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.4963    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -2.9059    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -1.1807   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.6856   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.3600   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.5581   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.6803   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    1.3013   -2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    1.7333    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    2.9432   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    2.6862    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    3.5865   -0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345    1.3328    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9733    1.3190   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660    0.9855    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882    1.9602    1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    0.2320   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -0.4324    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.5631    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -1.4882    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -2.8909   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -1.3748   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -2.6556   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.9340   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -3.7528    0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -3.5366   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -3.7695   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -4.5499   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -1.5612   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.3815    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -3.0826    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -2.7429    2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -1.2808    2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.6195    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    0.7179   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979    0.9248    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972    1.9324    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -0.7886    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364    2.5011   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    4.6276   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    4.2245   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    4.8543   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.9323   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    0.9730   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.5724    3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.1410    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    0.4942    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -0.5365    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -3.6666    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -2.9663    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -3.2056    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -0.4910   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.0478   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    0.6427   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -1.1203   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    0.5725   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    2.0848   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    1.8521   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    2.0667   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    1.5328    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    3.6666    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    3.4518   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    3.0462    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899    4.4756   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    0.4873   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994    2.3035   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001    1.0597   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901    1.0175    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    0.0503    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8550    2.5446    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.5271   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.3420    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.8030    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -2.5032    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -1.6491    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -2.8358   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -3.0549   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -3.6766    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.6367   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -3.9268   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -2.8755   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -2.1734   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.4884   -0.1599 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 24 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44  2  1  0
 43  5  1  0
 18  9  1  0
 41 22  1  0
 41 27  1  0
 38 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₆H₅₈O₁₀

Average Molecular Weight

650.85

Monoisotopic Molecular Weight

650.402998068

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3

InChI Key

LARPFJIXBULVPK-UHFFFAOYSA-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
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.85	ALOGPS
logP	1.8	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.51 m³·mol⁻¹	ChemAxon
Polarizability	71.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	285.193	30932474
DeepCCS	[M+Na]+	260.179	30932474
AllCCS	[M+H]+	247.7	32859911
AllCCS	[M+H-H2O]+	247.0	32859911
AllCCS	[M+NH4]+	248.2	32859911
AllCCS	[M+Na]+	248.4	32859911
AllCCS	[M-H]-	227.7	32859911
AllCCS	[M+Na-2H]-	231.8	32859911
AllCCS	[M+HCOO]-	236.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pedunculoside	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O	3041.8	Standard polar	33892256
Pedunculoside	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O	4650.8	Standard non polar	33892256
Pedunculoside	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O	5454.6	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 - Pedunculoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pedunculoside GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57487376

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14286951

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Pedunculoside (HMDB0256195)

MOL for HMDB0256195 (Pedunculoside)

3D MOL for HMDB0256195 (Pedunculoside)

3D SDF for HMDB0256195 (Pedunculoside)

3D-SDF for HMDB0256195 (Pedunculoside)

PDB for HMDB0256195 (Pedunculoside)

3D PDB for HMDB0256195 (Pedunculoside)

SMILES for HMDB0256195 (Pedunculoside)

INCHI for HMDB0256195 (Pedunculoside)

Structure for HMDB0256195 (Pedunculoside)

3D Structure for HMDB0256195 (Pedunculoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra