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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:25:27 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038141

Secondary Accession Numbers

HMDB38141

Metabolite Identification

Common Name

Glucosyl passiflorate

Description

Glucosyl passiflorate, also known as passiflorine?, 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. Glucosyl passiflorate 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 05061310152D          

 49 55  0  0  0  0            999 V2000
    8.1179    1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5431    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9291    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408    3.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    4.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    4.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541   -0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7412   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    4.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    5.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    3.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    2.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   -1.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5658   -0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1117   -1.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 13  1  0  0  0  0
 25 13  1  0  0  0  0
 26 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 32  4  1  0  0  0  0
 32 11  1  0  0  0  0
 32 19  1  0  0  0  0
 33  5  1  0  0  0  0
 33 10  1  0  0  0  0
 33 22  1  0  0  0  0
 33 32  1  0  0  0  0
 34  6  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 30  1  0  0  0  0
 35 12  1  0  0  0  0
 35 16  1  0  0  0  0
 35 22  1  0  0  0  0
 36 16  1  0  0  0  0
 36 23  1  0  0  0  0
 36 25  1  0  0  0  0
 36 35  1  0  0  0  0
 37 14  1  0  0  0  0
 37 17  1  0  0  0  0
 37 31  1  0  0  0  0
 38 15  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 30  2  0  0  0  0
 45 31  1  0  0  0  0
 46 37  1  0  0  0  0
 47 21  1  0  0  0  0
 47 29  1  0  0  0  0
 48 20  1  0  0  0  0
 48 31  1  0  0  0  0
 49 29  1  0  0  0  0
 49 30  1  0  0  0  0
M  END

HMDB0038141
     RDKit          3D
Glucosyl passiflorate
109115  0  0  0  0  0  0  0  0999 V2000
   -4.6899    2.3668   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636    0.9952   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9853    0.2403   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659   -0.0048    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950    0.3760    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770    1.2927    3.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370   -0.8255    2.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7499   -0.4169    3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9362   -1.8188    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7544    1.0127    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0532    2.3645    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491    0.8316   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    0.2958   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -1.0700   -2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -1.7390   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.5523   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.1556   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.8498   -1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.2111   -2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.2239   -2.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    0.2274   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.0744   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.0183   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    0.5935    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    1.0647    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.5992    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900    1.0998    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    0.0772    2.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060   -0.0982    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123   -1.5780    2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3761   -2.2927    1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492    0.3815    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6349    0.2223    1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    1.8610    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081    2.6239    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    2.2569    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    2.5115    3.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -1.2941   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -1.3400   -2.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.3475   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -2.1227   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -3.1930   -0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -0.7947   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.6831    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.3224   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    1.1746   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    1.2609   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.0876   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -0.9628    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828    2.3821    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103    2.7431   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    3.0867   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.3507   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495   -0.7467   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    0.4891    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -1.1047    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2093    1.7017    3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488   -1.2799    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6090    0.3927    4.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0999   -1.3220    4.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5857   -0.1661    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643   -2.7030    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0352   -1.3380    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -2.2352    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7694    0.5155    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    2.7297    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    0.9624   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -0.9058   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908   -1.7620   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -2.1355   -3.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -2.5928   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.4271   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -0.0879   -4.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.2237   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -1.9483   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -0.9226   -3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.6999   -3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.3441   -3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    1.2845   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    1.2287   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.5258   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    1.9894   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    1.2064   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.4642    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    0.4111    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9150   -1.9483    3.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -1.7918    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -1.9671    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244   -0.2265    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.5142    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060    2.0279   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5129    2.8315    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    3.1507    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824    3.3193    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -1.5668   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -0.8392   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -3.3161   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -2.6186   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -2.3617    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -3.9302   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    0.0972    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -1.5534    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    1.7665    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    1.6405   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    2.2056   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    1.3187    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -1.5266    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -0.5707    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.7937    0.0021 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
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M  END


  Mrv0541 05061310152D          

 49 55  0  0  0  0            999 V2000
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  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038141

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1(O)CC(OC1O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O12/c1-17(2)37(46)14-20(48-31(37)45)18(3)19-9-10-33(5)22-7-8-23-34(6,30(44)49-29-28(43)27(42)26(41)21(15-38)47-29)24(39)13-25(40)36(23)16-35(22,36)12-11-32(19,33)4/h17-29,31,38-43,45-46H,7-16H2,1-6H3

> <INCHI_KEY>
KKUOJZVNLJCTPF-UHFFFAOYSA-N

> <FORMULA>
C37H60O12

> <MOLECULAR_WEIGHT>
696.8651

> <EXACT_MASS>
696.408477384

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
77.28258146696274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-{1-[4,5-dihydroxy-4-(propan-2-yl)oxolan-2-yl]ethyl}-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.9140840256666674

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217647536954004

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.191406935569589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978593233599729

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
173.6466

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[1-(4,5-dihydroxy-4-isopropyloxolan-2-yl)ethyl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038141
     RDKit          3D
Glucosyl passiflorate
109115  0  0  0  0  0  0  0  0999 V2000
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   -5.6659   -0.0048    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950    0.3760    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770    1.2927    3.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370   -0.8255    2.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7499   -0.4169    3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9362   -1.8188    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7544    1.0127    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0532    2.3645    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491    0.8316   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    0.2958   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -1.0700   -2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -1.7390   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.5523   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.1556   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.8498   -1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.2111   -2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2464    0.2274   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.0744   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.0183   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    0.5935    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    1.0647    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.5992    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900    1.0998    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    0.0772    2.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2401   -1.2941   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2033   -2.3475   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5301   -0.6831    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.3224   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    1.1746   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6670   -0.9628    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2643   -2.7030    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7694    0.5155    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    2.7297    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5287    0.5258   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    1.9894   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    1.2064   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.4642    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    0.4111    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9150   -1.9483    3.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -1.7918    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -1.9671    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244   -0.2265    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.5142    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060    2.0279   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5129    2.8315    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    3.1507    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824    3.3193    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -1.5668   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -0.8392   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -3.3161   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -2.6186   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -2.3617    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -3.9302   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    0.0972    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -1.5534    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    1.7665    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    1.6405   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    2.2056   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    1.3187    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -1.5266    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -0.5707    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.7937    0.0021 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
  5  7  1  0
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  5 10  1  0
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  2 13  1  0
 13 14  1  0
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 12  3  1  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.153   2.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.814   2.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.969  -2.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.737  -1.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.173   2.629   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.146   2.992   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.503   2.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.987   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.032   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.757   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.072  -1.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.556  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.008  -0.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.801   0.089   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.620   7.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.040  -0.949   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.428   1.354   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.549  -1.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.604  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.075  -1.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.103   7.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.026   1.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.994   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.485   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.524  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.116   8.266   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.599   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.068   6.556   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.055   5.374   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.008   3.664   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.528  -1.708   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.065  -0.314   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.542   1.134   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.478   2.218   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.033   0.228   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.517   0.499   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.317  -0.183   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.150   8.793   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.969   1.312   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.047  -2.127   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.646   9.712   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.612   9.184   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.551   6.292   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.021   4.846   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      17.886  -2.434   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.856  -0.132   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.573   5.638   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.142  -2.380   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.525   3.928   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7    8   22                                                       
CONECT    8    7   23                                                       
CONECT    9   10   19                                                       
CONECT   10    9   33                                                       
CONECT   11   12   32                                                       
CONECT   12   11   35                                                       
CONECT   13   24   25                                                       
CONECT   14   20   37                                                       
CONECT   15   21   38                                                       
CONECT   16   35   36                                                       
CONECT   17    1    2   37                                                  
CONECT   18    3   19   20                                                  
CONECT   19    9   18   32                                                  
CONECT   20   14   18   48                                                  
CONECT   21   15   26   47                                                  
CONECT   22    7   33   35                                                  
CONECT   23    8   34   36                                                  
CONECT   24   13   34   39                                                  
CONECT   25   13   36   40                                                  
CONECT   26   21   27   41                                                  
CONECT   27   26   28   42                                                  
CONECT   28   27   29   43                                                  
CONECT   29   28   47   49                                                  
CONECT   30   34   44   49                                                  
CONECT   31   37   45   48                                                  
CONECT   32    4   11   19   33                                             
CONECT   33    5   10   22   32                                             
CONECT   34    6   23   24   30                                             
CONECT   35   12   16   22   36                                             
CONECT   36   16   23   25   35                                             
CONECT   37   14   17   31   46                                             
CONECT   38   15                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   37                                                            
CONECT   47   21   29                                                       
CONECT   48   20   31                                                       
CONECT   49   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

COMPND    HMDB0038141
HETATM    1  C1  UNL     1      -4.690   2.367  -0.404  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.964   0.995  -0.982  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.985   0.240  -0.171  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.666  -0.005   1.249  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.895   0.376   2.034  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.477   1.293   3.021  1.00  0.00           O  
HETATM    7  C6  UNL     1      -7.537  -0.825   2.714  1.00  0.00           C  
HETATM    8  C7  UNL     1      -8.750  -0.417   3.479  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.936  -1.819   1.644  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.754   1.013   1.012  1.00  0.00           C  
HETATM   11  O2  UNL     1      -8.053   2.364   1.299  1.00  0.00           O  
HETATM   12  O3  UNL     1      -7.249   0.832  -0.227  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.868   0.296  -1.607  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.110  -1.070  -2.197  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.726  -1.739  -2.326  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.824  -0.552  -2.185  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.981   0.156  -3.484  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.363  -0.850  -1.856  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.555  -0.211  -2.912  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.891   0.224  -2.526  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.246   0.227  -1.069  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.752   0.074  -0.974  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.389   1.018  -2.007  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.179   0.593   0.350  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.345   1.065   1.172  1.00  0.00           O  
HETATM   26  O5  UNL     1       5.506   0.599   0.776  1.00  0.00           O  
HETATM   27  C22 UNL     1       5.890   1.100   2.043  1.00  0.00           C  
HETATM   28  O6  UNL     1       6.453   0.077   2.765  1.00  0.00           O  
HETATM   29  C23 UNL     1       7.806  -0.098   2.536  1.00  0.00           C  
HETATM   30  C24 UNL     1       8.112  -1.578   2.629  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.376  -2.293   1.675  1.00  0.00           O  
HETATM   32  C25 UNL     1       8.249   0.381   1.189  1.00  0.00           C  
HETATM   33  O8  UNL     1       9.635   0.222   1.116  1.00  0.00           O  
HETATM   34  C26 UNL     1       7.973   1.861   0.987  1.00  0.00           C  
HETATM   35  O9  UNL     1       9.108   2.624   1.157  1.00  0.00           O  
HETATM   36  C27 UNL     1       6.853   2.257   1.922  1.00  0.00           C  
HETATM   37  O10 UNL     1       7.401   2.512   3.173  1.00  0.00           O  
HETATM   38  C28 UNL     1       4.240  -1.294  -1.288  1.00  0.00           C  
HETATM   39  O11 UNL     1       5.029  -1.340  -2.462  1.00  0.00           O  
HETATM   40  C29 UNL     1       3.203  -2.348  -1.406  1.00  0.00           C  
HETATM   41  C30 UNL     1       2.030  -2.123  -0.499  1.00  0.00           C  
HETATM   42  O12 UNL     1       1.147  -3.193  -0.695  1.00  0.00           O  
HETATM   43  C31 UNL     1       1.460  -0.795  -0.398  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.530  -0.683   0.697  1.00  0.00           C  
HETATM   45  C33 UNL     1       0.051  -0.322  -0.577  1.00  0.00           C  
HETATM   46  C34 UNL     1      -0.276   1.175  -0.683  1.00  0.00           C  
HETATM   47  C35 UNL     1      -1.803   1.261  -0.482  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.537   0.088  -0.981  1.00  0.00           C  
HETATM   49  C37 UNL     1      -2.667  -0.963   0.096  1.00  0.00           C  
HETATM   50  H1  UNL     1      -4.083   2.382   0.485  1.00  0.00           H  
HETATM   51  H2  UNL     1      -5.710   2.743  -0.081  1.00  0.00           H  
HETATM   52  H3  UNL     1      -4.384   3.087  -1.193  1.00  0.00           H  
HETATM   53  H4  UNL     1      -5.650   1.351  -1.855  1.00  0.00           H  
HETATM   54  H5  UNL     1      -6.149  -0.747  -0.689  1.00  0.00           H  
HETATM   55  H6  UNL     1      -4.756   0.489   1.621  1.00  0.00           H  
HETATM   56  H7  UNL     1      -5.509  -1.105   1.454  1.00  0.00           H  
HETATM   57  H8  UNL     1      -7.209   1.702   3.507  1.00  0.00           H  
HETATM   58  H9  UNL     1      -6.749  -1.280   3.360  1.00  0.00           H  
HETATM   59  H10 UNL     1      -8.609   0.393   4.195  1.00  0.00           H  
HETATM   60  H11 UNL     1      -9.100  -1.322   4.056  1.00  0.00           H  
HETATM   61  H12 UNL     1      -9.586  -0.166   2.811  1.00  0.00           H  
HETATM   62  H13 UNL     1      -7.264  -2.703   1.629  1.00  0.00           H  
HETATM   63  H14 UNL     1      -8.035  -1.338   0.664  1.00  0.00           H  
HETATM   64  H15 UNL     1      -8.948  -2.235   1.905  1.00  0.00           H  
HETATM   65  H16 UNL     1      -8.769   0.516   1.050  1.00  0.00           H  
HETATM   66  H17 UNL     1      -7.258   2.730   1.750  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.563   0.962  -2.505  1.00  0.00           H  
HETATM   68  H19 UNL     1      -4.575  -0.906  -3.196  1.00  0.00           H  
HETATM   69  H20 UNL     1      -4.691  -1.762  -1.597  1.00  0.00           H  
HETATM   70  H21 UNL     1      -2.713  -2.135  -3.389  1.00  0.00           H  
HETATM   71  H22 UNL     1      -2.578  -2.593  -1.709  1.00  0.00           H  
HETATM   72  H23 UNL     1      -1.301  -0.427  -4.193  1.00  0.00           H  
HETATM   73  H24 UNL     1      -2.942  -0.088  -4.045  1.00  0.00           H  
HETATM   74  H25 UNL     1      -1.845   1.224  -3.508  1.00  0.00           H  
HETATM   75  H26 UNL     1      -0.282  -1.948  -2.021  1.00  0.00           H  
HETATM   76  H27 UNL     1       0.630  -0.923  -3.789  1.00  0.00           H  
HETATM   77  H28 UNL     1       0.070   0.700  -3.374  1.00  0.00           H  
HETATM   78  H29 UNL     1       2.689  -0.344  -3.097  1.00  0.00           H  
HETATM   79  H30 UNL     1       2.140   1.285  -2.862  1.00  0.00           H  
HETATM   80  H31 UNL     1       2.021   1.229  -0.615  1.00  0.00           H  
HETATM   81  H32 UNL     1       4.529   0.526  -2.978  1.00  0.00           H  
HETATM   82  H33 UNL     1       3.895   1.989  -2.036  1.00  0.00           H  
HETATM   83  H34 UNL     1       5.429   1.206  -1.612  1.00  0.00           H  
HETATM   84  H35 UNL     1       5.007   1.464   2.601  1.00  0.00           H  
HETATM   85  H36 UNL     1       8.416   0.411   3.303  1.00  0.00           H  
HETATM   86  H37 UNL     1       7.915  -1.948   3.663  1.00  0.00           H  
HETATM   87  H38 UNL     1       9.187  -1.792   2.416  1.00  0.00           H  
HETATM   88  H39 UNL     1       6.435  -1.967   1.768  1.00  0.00           H  
HETATM   89  H40 UNL     1       7.824  -0.227   0.354  1.00  0.00           H  
HETATM   90  H41 UNL     1       9.994   0.514   0.246  1.00  0.00           H  
HETATM   91  H42 UNL     1       7.606   2.028  -0.052  1.00  0.00           H  
HETATM   92  H43 UNL     1       9.513   2.832   0.290  1.00  0.00           H  
HETATM   93  H44 UNL     1       6.333   3.151   1.532  1.00  0.00           H  
HETATM   94  H45 UNL     1       7.982   3.319   3.060  1.00  0.00           H  
HETATM   95  H46 UNL     1       4.969  -1.567  -0.467  1.00  0.00           H  
HETATM   96  H47 UNL     1       5.851  -0.839  -2.235  1.00  0.00           H  
HETATM   97  H48 UNL     1       3.690  -3.316  -1.064  1.00  0.00           H  
HETATM   98  H49 UNL     1       2.905  -2.619  -2.453  1.00  0.00           H  
HETATM   99  H50 UNL     1       2.451  -2.362   0.539  1.00  0.00           H  
HETATM  100  H51 UNL     1       1.573  -3.930  -1.196  1.00  0.00           H  
HETATM  101  H52 UNL     1       0.791   0.097   1.456  1.00  0.00           H  
HETATM  102  H53 UNL     1       0.096  -1.553   1.212  1.00  0.00           H  
HETATM  103  H54 UNL     1       0.206   1.766   0.136  1.00  0.00           H  
HETATM  104  H55 UNL     1       0.050   1.641  -1.602  1.00  0.00           H  
HETATM  105  H56 UNL     1      -2.172   2.206  -0.957  1.00  0.00           H  
HETATM  106  H57 UNL     1      -1.938   1.319   0.624  1.00  0.00           H  
HETATM  107  H58 UNL     1      -3.632  -1.527   0.056  1.00  0.00           H  
HETATM  108  H59 UNL     1      -2.561  -0.571   1.125  1.00  0.00           H  
HETATM  109  H60 UNL     1      -1.934  -1.794   0.002  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   13   53
CONECT    3    4   12   54
CONECT    4    5   55   56
CONECT    5    6    7   10
CONECT    6   57
CONECT    7    8    9   58
CONECT    8   59   60   61
CONECT    9   62   63   64
CONECT   10   11   12   65
CONECT   11   66
CONECT   13   14   48   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   18   48
CONECT   17   72   73   74
CONECT   18   19   45   75
CONECT   19   20   76   77
CONECT   20   21   78   79
CONECT   21   22   43   80
CONECT   22   23   24   38
CONECT   23   81   82   83
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   36   84
CONECT   28   29
CONECT   29   30   32   85
CONECT   30   31   86   87
CONECT   31   88
CONECT   32   33   34   89
CONECT   33   90
CONECT   34   35   36   91
CONECT   35   92
CONECT   36   37   93
CONECT   37   94
CONECT   38   39   40   95
CONECT   39   96
CONECT   40   41   97   98
CONECT   41   42   43   99
CONECT   42  100
CONECT   43   44   45
CONECT   44   45  101  102
CONECT   45   46
CONECT   46   47  103  104
CONECT   47   48  105  106
CONECT   48   49
CONECT   49  107  108  109
END

HMDB0038141
     RDKit          3D
Glucosyl passiflorate
109115  0  0  0  0  0  0  0  0999 V2000
   -4.6899    2.3668   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636    0.9952   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9853    0.2403   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659   -0.0048    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950    0.3760    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770    1.2927    3.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370   -0.8255    2.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7499   -0.4169    3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9362   -1.8188    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7544    1.0127    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0532    2.3645    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491    0.8316   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    0.2958   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -1.0700   -2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -1.7390   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.5523   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.1556   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.8498   -1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.2111   -2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.2239   -2.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    0.2274   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.0744   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.0183   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    0.5935    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    1.0647    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.5992    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900    1.0998    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    0.0772    2.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060   -0.0982    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123   -1.5780    2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3761   -2.2927    1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492    0.3815    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6349    0.2223    1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    1.8610    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081    2.6239    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    2.2569    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    2.5115    3.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -1.2941   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -1.3400   -2.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.3475   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -2.1227   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -3.1930   -0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -0.7947   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.6831    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.3224   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    1.1746   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    1.2609   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.0876   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -0.9628    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828    2.3821    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103    2.7431   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    3.0867   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.3507   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495   -0.7467   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    0.4891    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -1.1047    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2093    1.7017    3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488   -1.2799    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6090    0.3927    4.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0999   -1.3220    4.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5857   -0.1661    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643   -2.7030    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0352   -1.3380    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -2.2352    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7694    0.5155    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    2.7297    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    0.9624   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -0.9058   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908   -1.7620   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -2.1355   -3.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -2.5928   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.4271   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -0.0879   -4.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.2237   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -1.9483   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -0.9226   -3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.6999   -3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.3441   -3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    1.2845   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    1.2287   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.5258   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    1.9894   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    1.2064   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.4642    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    0.4111    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9150   -1.9483    3.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -1.7918    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -1.9671    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244   -0.2265    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.5142    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060    2.0279   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5129    2.8315    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    3.1507    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824    3.3193    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -1.5668   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -0.8392   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -3.3161   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -2.6186   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -2.3617    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -3.9302   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    0.0972    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -1.5534    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    1.7665    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    1.6405   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    2.2056   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    1.3187    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -1.5266    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -0.5707    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.7937    0.0021 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 22 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 12  3  1  0
 48 13  1  0
 48 16  1  0
 45 18  1  0
 43 21  1  0
 36 27  1  0
 45 43  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 17 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 23 81  1  0
 23 82  1  0
 23 83  1  0
 27 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 44101  1  0
 44102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 47106  1  0
 49107  1  0
 49108  1  0
 49109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glucosyl passifloric acid	Generator
Passiflorine?	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-{1-[4,5-dihydroxy-4-(propan-2-yl)oxolan-2-yl]ethyl}-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid	Generator

Chemical Formula

C₃₇H₆₀O₁₂

Average Molecular Weight

696.8651

Monoisotopic Molecular Weight

696.408477384

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-{1-[4,5-dihydroxy-4-(propan-2-yl)oxolan-2-yl]ethyl}-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[1-(4,5-dihydroxy-4-isopropyloxolan-2-yl)ethyl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

CAS Registry Number

1392-82-1

SMILES

CC(C)C1(O)CC(OC1O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H60O12/c1-17(2)37(46)14-20(48-31(37)45)18(3)19-9-10-33(5)22-7-8-23-34(6,30(44)49-29-28(43)27(42)26(41)21(15-38)47-29)24(39)13-25(40)36(23)16-35(22,36)12-11-32(19,33)4/h17-29,31,38-43,45-46H,7-16H2,1-6H3

InChI Key

KKUOJZVNLJCTPF-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038141)
Cell membrane (HMDB: HMDB0038141)

Cellular substructure

Extracellular (HMDB: HMDB0038141)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038141)

Source

Endogenous

Endogenous (HMDB: HMDB0038141)

Plant

Plant (HMDB: HMDB0038141)

Animal

Animal (HMDB: HMDB0038141)

Exogenous

Food

Food (HMDB: HMDB0038141)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038141)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038141)

Cellular process

Cell signaling (HMDB: HMDB0038141)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038141)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038141)

Nutrient

Nutrient (HMDB: HMDB0038141)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038141)

Emulsifier (HMDB: HMDB0038141)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 °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	0.15 g/L	ALOGPS
logP	0.98	ALOGPS
logP	0.91	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.65 m³·mol⁻¹	ChemAxon
Polarizability	77.28 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	253.029	31661259
DarkChem	[M-H]-	240.406	31661259
DeepCCS	[M-2H]-	299.316	30932474
DeepCCS	[M+Na]+	273.744	30932474
AllCCS	[M+H]+	251.6	32859911
AllCCS	[M+H-H2O]+	251.2	32859911
AllCCS	[M+NH4]+	251.9	32859911
AllCCS	[M+Na]+	252.0	32859911
AllCCS	[M-H]-	236.0	32859911
AllCCS	[M+Na-2H]-	240.7	32859911
AllCCS	[M+HCOO]-	246.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucosyl passiflorate	CC(C)C1(O)CC(OC1O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	3492.4	Standard polar	33892256
Glucosyl passiflorate	CC(C)C1(O)CC(OC1O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	4696.8	Standard non polar	33892256
Glucosyl passiflorate	CC(C)C1(O)CC(OC1O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	5486.9	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 - Glucosyl passiflorate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl passiflorate GC-MS (TMS_2_17) - 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 - Glucosyl passiflorate 10V, Negative-QTOF	splash10-015a-0200198000-602da8fcb9733452306e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 20V, Negative-QTOF	splash10-0159-4600394000-9dfb68a6e8a0d72a568f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 40V, Negative-QTOF	splash10-001l-9300650000-9c63f825ed66ef57c6ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 10V, Negative-QTOF	splash10-000t-0000097000-199d656da83785f7f35f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 20V, Negative-QTOF	splash10-00mk-4000069000-270df65beefc7e36488b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 40V, Negative-QTOF	splash10-0a4i-9000174000-612411d2dfc8d32fb18c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 10V, Positive-QTOF	splash10-02vi-0200297000-a7f684419104a315a56b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 20V, Positive-QTOF	splash10-014j-4200493000-4be971dd7e5a01b1a6d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 40V, Positive-QTOF	splash10-0wmr-1713972000-e447eed8e2d31b29bee8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 10V, Positive-QTOF	splash10-0002-0500039000-fcc6376e47bb74f76566	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 20V, Positive-QTOF	splash10-00kn-4203198000-5816fedc91622ed2d2c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl passiflorate 40V, Positive-QTOF	splash10-08fs-5706391000-d58252df8625a868f725	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB017369

KNApSAcK ID

Not Available

Chemspider ID

21171849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92023814

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 Glucosyl passiflorate (HMDB0038141)

MOL for HMDB0038141 (Glucosyl passiflorate)

3D MOL for HMDB0038141 (Glucosyl passiflorate)

3D SDF for HMDB0038141 (Glucosyl passiflorate)

3D-SDF for HMDB0038141 (Glucosyl passiflorate)

PDB for HMDB0038141 (Glucosyl passiflorate)

3D PDB for HMDB0038141 (Glucosyl passiflorate)

SMILES for HMDB0038141 (Glucosyl passiflorate)

INCHI for HMDB0038141 (Glucosyl passiflorate)

Structure for HMDB0038141 (Glucosyl passiflorate)

3D Structure for HMDB0038141 (Glucosyl passiflorate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra