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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:42:15 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038390

Secondary Accession Numbers

HMDB38390

Metabolite Identification

Common Name

Cyclopassifloside III

Description

Cyclopassifloside III 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. Cyclopassifloside III 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 02241209272D          

 59 65  0  0  0  0            999 V2000
   -3.6042   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -2.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -3.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -2.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    2.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -3.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -5.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -5.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -5.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -4.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    4.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    4.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    3.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    5.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    3.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 49  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 48  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 59  1  0  0  0  0
 51 52  1  0  0  0  0
 51 58  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0038390
     RDKit          3D
Cyclopassifloside III
131137  0  0  0  0  0  0  0  0999 V2000
   -2.1966   -3.1530    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -1.7046    1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -1.2968    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -1.7850    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352   -1.3928    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0524   -2.0306    0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    0.0825    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630    0.2653   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087    1.5826   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1536    1.7141    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0972    0.8541   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4423    1.1888    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4157    1.0236    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1906    0.9751   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7036   -0.2170   -2.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760    2.1101   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521    3.3494   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9520    2.0396   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    1.1613   -2.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701   -1.8199   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9205   -3.3432   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -1.1786   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.7909    1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -0.9838    2.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -1.8415    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.2143    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -2.3968    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.3047    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.4695    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    0.8681    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.9268    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    2.5377    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.1529    2.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837    1.6098    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    1.5110    1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    0.7919   -0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -0.0715   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652    0.2660   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311   -0.7819   -2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820   -0.2432   -3.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    0.7371   -3.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6531   -1.8622   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8546   -1.3589   -0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -2.3291   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736   -3.6980   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262   -1.5307   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   -1.8028    0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    3.6949    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891    3.8599   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    3.5116   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    2.9788   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    2.7487   -1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    1.6184    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.5060   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.6303   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0177    0.8448    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.6673    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.1930   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -3.6412    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346   -3.7396    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -3.5259    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -1.4698    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -0.1651    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -1.5028   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -2.9170    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155   -1.5553    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979   -1.7163    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571    0.7317    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715    0.3271    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    2.2395    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   -0.1743    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7769    2.2153    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1714    0.4093    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4772    1.0697    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4616   -0.8308   -2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3244    2.0051   -3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8196    3.3591   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5785    1.1895   -3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052   -1.5784   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -3.7602   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928   -3.8287   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -3.5267   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.8608   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503   -0.2448   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -0.9097   -2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.2315    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.0060    3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -1.5258    3.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -2.8621    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.9924    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -2.9500    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -2.0561   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -3.0955    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -0.9977    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -0.1357    3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5680   -0.0532    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209272D          

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M  END
> <DATABASE_ID>
HMDB0038390

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)(CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O16/c1-20(2)42(55,19-56-35-33(52)31(50)29(48)23(16-44)57-35)12-9-21(3)22-10-11-39(5)25-7-8-26-40(6,37(54)59-36-34(53)32(51)30(49)24(17-45)58-36)27(46)15-28(47)43(26)18-41(25,43)14-13-38(22,39)4/h20-36,44-53,55H,7-19H2,1-6H3

> <INCHI_KEY>
NUJWBDOJBSCJEG-UHFFFAOYSA-N

> <FORMULA>
C43H72O16

> <MOLECULAR_WEIGHT>
845.0222

> <EXACT_MASS>
844.482036256

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
93.33792821197945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-15-[5-hydroxy-6-methyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.2726724476666664

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.412772084760238

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.897354970921018

> <JCHEM_PKA_STRONGEST_BASIC>
-3.074576133760253

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
206.99120000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-15-[5-hydroxy-6-methyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038390
     RDKit          3D
Cyclopassifloside III
131137  0  0  0  0  0  0  0  0999 V2000
   -2.1966   -3.1530    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -1.7046    1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -1.2968    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -1.7850    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352   -1.3928    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0524   -2.0306    0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    0.0825    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630    0.2653   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087    1.5826   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1536    1.7141    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0972    0.8541   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4423    1.1888    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4157    1.0236    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1906    0.9751   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7036   -0.2170   -2.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760    2.1101   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521    3.3494   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2545    1.1613   -2.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701   -1.8199   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9205   -3.3432   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   53  C   UNK     0       0.809   8.109   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.194   6.619   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.676   8.520   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.775   7.438   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.518  10.683   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.488   9.863   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.264   6.883   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   20                                             
CONECT    6    1    5   21                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   20                                             
CONECT   11    9   12   15   19                                             
CONECT   12   11   13   17   18                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   27                                                  
CONECT   18   12                                                            
CONECT   19   11                                                            
CONECT   20    5   10                                                       
CONECT   21    6                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   38                                                       
CONECT   27   17   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35   36                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   31   37                                                       
CONECT   37   36   49                                                       
CONECT   38   26   39   43                                                  
CONECT   39   38   40   48                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   38   42                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   39                                                            
CONECT   49   37   50   54                                                  
CONECT   50   49   51   59                                                  
CONECT   51   50   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   49   53                                                       
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   52                                                            
CONECT   58   51                                                            
CONECT   59   50                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

COMPND    HMDB0038390
HETATM    1  C1  UNL     1      -2.197  -3.153   1.770  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.307  -1.705   1.759  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.435  -1.297   0.832  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.779  -1.785   1.183  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.935  -1.393   0.360  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.052  -2.031   0.974  1.00  0.00           O  
HETATM    7  C6  UNL     1      -6.280   0.082   0.445  1.00  0.00           C  
HETATM    8  O2  UNL     1      -7.463   0.265  -0.240  1.00  0.00           O  
HETATM    9  C7  UNL     1      -7.909   1.583  -0.247  1.00  0.00           C  
HETATM   10  O3  UNL     1      -9.154   1.714   0.364  1.00  0.00           O  
HETATM   11  C8  UNL     1     -10.097   0.854  -0.191  1.00  0.00           C  
HETATM   12  C9  UNL     1     -11.442   1.189   0.415  1.00  0.00           C  
HETATM   13  O4  UNL     1     -11.416   1.024   1.814  1.00  0.00           O  
HETATM   14  C10 UNL     1     -10.191   0.975  -1.678  1.00  0.00           C  
HETATM   15  O5  UNL     1      -9.704  -0.217  -2.231  1.00  0.00           O  
HETATM   16  C11 UNL     1      -9.376   2.110  -2.209  1.00  0.00           C  
HETATM   17  O6  UNL     1      -9.952   3.349  -1.938  1.00  0.00           O  
HETATM   18  C12 UNL     1      -7.952   2.040  -1.689  1.00  0.00           C  
HETATM   19  O7  UNL     1      -7.254   1.161  -2.517  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.970  -1.820  -1.059  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.920  -3.343  -1.219  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.014  -1.179  -1.995  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.170  -0.791   1.719  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.274  -0.984   2.932  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.798  -1.841   2.388  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.144  -1.214   1.077  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.544  -2.397   0.163  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.298  -0.305   1.137  1.00  0.00           C  
HETATM   29  C22 UNL     1       2.520   0.470   2.405  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.014   0.868   2.376  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.120   1.927   1.314  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.500   2.538   1.282  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.686   3.153   2.669  1.00  0.00           C  
HETATM   34  C27 UNL     1       6.584   1.610   1.048  1.00  0.00           C  
HETATM   35  O8  UNL     1       7.492   1.511   1.913  1.00  0.00           O  
HETATM   36  O9  UNL     1       6.736   0.792  -0.062  1.00  0.00           O  
HETATM   37  C28 UNL     1       7.821  -0.072  -0.195  1.00  0.00           C  
HETATM   38  O10 UNL     1       8.565   0.266  -1.299  1.00  0.00           O  
HETATM   39  C29 UNL     1       8.931  -0.782  -2.106  1.00  0.00           C  
HETATM   40  C30 UNL     1       9.882  -0.243  -3.168  1.00  0.00           C  
HETATM   41  O11 UNL     1       9.183   0.737  -3.885  1.00  0.00           O  
HETATM   42  C31 UNL     1       9.653  -1.862  -1.313  1.00  0.00           C  
HETATM   43  O12 UNL     1      10.855  -1.359  -0.791  1.00  0.00           O  
HETATM   44  C32 UNL     1       8.717  -2.329  -0.229  1.00  0.00           C  
HETATM   45  O13 UNL     1       8.474  -3.698  -0.297  1.00  0.00           O  
HETATM   46  C33 UNL     1       7.426  -1.531  -0.234  1.00  0.00           C  
HETATM   47  O14 UNL     1       6.799  -1.803   0.998  1.00  0.00           O  
HETATM   48  C34 UNL     1       5.535   3.695   0.323  1.00  0.00           C  
HETATM   49  O15 UNL     1       6.889   3.860  -0.050  1.00  0.00           O  
HETATM   50  C35 UNL     1       4.758   3.512  -0.926  1.00  0.00           C  
HETATM   51  C36 UNL     1       3.345   2.979  -0.689  1.00  0.00           C  
HETATM   52  O16 UNL     1       2.853   2.749  -1.997  1.00  0.00           O  
HETATM   53  C37 UNL     1       3.512   1.618   0.020  1.00  0.00           C  
HETATM   54  C38 UNL     1       3.638   0.506  -0.858  1.00  0.00           C  
HETATM   55  C39 UNL     1       2.441   0.630  -0.014  1.00  0.00           C  
HETATM   56  C40 UNL     1       1.122   1.176  -0.501  1.00  0.00           C  
HETATM   57  C41 UNL     1      -0.018   0.845   0.396  1.00  0.00           C  
HETATM   58  C42 UNL     1      -0.195  -0.667   0.637  1.00  0.00           C  
HETATM   59  C43 UNL     1      -0.599  -1.193  -0.723  1.00  0.00           C  
HETATM   60  H1  UNL     1      -1.519  -3.641   1.055  1.00  0.00           H  
HETATM   61  H2  UNL     1      -3.135  -3.740   1.721  1.00  0.00           H  
HETATM   62  H3  UNL     1      -1.795  -3.526   2.780  1.00  0.00           H  
HETATM   63  H4  UNL     1      -2.792  -1.470   2.791  1.00  0.00           H  
HETATM   64  H5  UNL     1      -3.474  -0.165   0.861  1.00  0.00           H  
HETATM   65  H6  UNL     1      -3.151  -1.503  -0.237  1.00  0.00           H  
HETATM   66  H7  UNL     1      -4.767  -2.917   1.180  1.00  0.00           H  
HETATM   67  H8  UNL     1      -5.015  -1.555   2.265  1.00  0.00           H  
HETATM   68  H9  UNL     1      -7.098  -1.716   1.911  1.00  0.00           H  
HETATM   69  H10 UNL     1      -5.457   0.732   0.102  1.00  0.00           H  
HETATM   70  H11 UNL     1      -6.472   0.327   1.514  1.00  0.00           H  
HETATM   71  H12 UNL     1      -7.222   2.239   0.297  1.00  0.00           H  
HETATM   72  H13 UNL     1      -9.841  -0.174   0.133  1.00  0.00           H  
HETATM   73  H14 UNL     1     -11.777   2.215   0.174  1.00  0.00           H  
HETATM   74  H15 UNL     1     -12.171   0.409   0.050  1.00  0.00           H  
HETATM   75  H16 UNL     1     -10.477   1.070   2.135  1.00  0.00           H  
HETATM   76  H17 UNL     1     -11.237   1.085  -2.038  1.00  0.00           H  
HETATM   77  H18 UNL     1     -10.462  -0.831  -2.474  1.00  0.00           H  
HETATM   78  H19 UNL     1      -9.324   2.005  -3.308  1.00  0.00           H  
HETATM   79  H20 UNL     1     -10.820   3.359  -2.424  1.00  0.00           H  
HETATM   80  H21 UNL     1      -7.514   3.047  -1.818  1.00  0.00           H  
HETATM   81  H22 UNL     1      -7.578   1.190  -3.456  1.00  0.00           H  
HETATM   82  H23 UNL     1      -7.005  -1.578  -1.490  1.00  0.00           H  
HETATM   83  H24 UNL     1      -4.957  -3.760  -0.904  1.00  0.00           H  
HETATM   84  H25 UNL     1      -6.793  -3.829  -0.749  1.00  0.00           H  
HETATM   85  H26 UNL     1      -6.007  -3.527  -2.317  1.00  0.00           H  
HETATM   86  H27 UNL     1      -4.179  -1.861  -2.332  1.00  0.00           H  
HETATM   87  H28 UNL     1      -4.550  -0.245  -1.667  1.00  0.00           H  
HETATM   88  H29 UNL     1      -5.503  -0.910  -2.986  1.00  0.00           H  
HETATM   89  H30 UNL     1      -1.653   0.232   1.948  1.00  0.00           H  
HETATM   90  H31 UNL     1       0.063  -0.006   3.324  1.00  0.00           H  
HETATM   91  H32 UNL     1      -0.903  -1.526   3.695  1.00  0.00           H  
HETATM   92  H33 UNL     1       0.399  -2.862   2.216  1.00  0.00           H  
HETATM   93  H34 UNL     1       1.666  -1.992   3.057  1.00  0.00           H  
HETATM   94  H35 UNL     1       2.312  -2.950   0.783  1.00  0.00           H  
HETATM   95  H36 UNL     1       2.072  -2.056  -0.723  1.00  0.00           H  
HETATM   96  H37 UNL     1       0.726  -3.096   0.015  1.00  0.00           H  
HETATM   97  H38 UNL     1       3.206  -0.998   1.120  1.00  0.00           H  
HETATM   98  H39 UNL     1       2.444  -0.136   3.327  1.00  0.00           H  
HETATM   99  H40 UNL     1       1.997   1.440   2.458  1.00  0.00           H  
HETATM  100  H41 UNL     1       4.568  -0.053   2.117  1.00  0.00           H  
HETATM  101  H42 UNL     1       4.303   1.309   3.344  1.00  0.00           H  
HETATM  102  H43 UNL     1       3.489   2.775   1.741  1.00  0.00           H  
HETATM  103  H44 UNL     1       4.698   3.455   3.102  1.00  0.00           H  
HETATM  104  H45 UNL     1       6.371   4.021   2.633  1.00  0.00           H  
HETATM  105  H46 UNL     1       6.097   2.396   3.362  1.00  0.00           H  
HETATM  106  H47 UNL     1       8.474   0.040   0.709  1.00  0.00           H  
HETATM  107  H48 UNL     1       8.089  -1.253  -2.640  1.00  0.00           H  
HETATM  108  H49 UNL     1      10.764   0.155  -2.650  1.00  0.00           H  
HETATM  109  H50 UNL     1      10.212  -1.043  -3.867  1.00  0.00           H  
HETATM  110  H51 UNL     1       9.147   1.547  -3.297  1.00  0.00           H  
HETATM  111  H52 UNL     1       9.906  -2.696  -2.008  1.00  0.00           H  
HETATM  112  H53 UNL     1      11.440  -2.153  -0.625  1.00  0.00           H  
HETATM  113  H54 UNL     1       9.221  -2.100   0.749  1.00  0.00           H  
HETATM  114  H55 UNL     1       9.361  -4.139  -0.364  1.00  0.00           H  
HETATM  115  H56 UNL     1       6.757  -1.783  -1.055  1.00  0.00           H  
HETATM  116  H57 UNL     1       6.074  -2.452   0.920  1.00  0.00           H  
HETATM  117  H58 UNL     1       5.268   4.657   0.832  1.00  0.00           H  
HETATM  118  H59 UNL     1       7.148   3.042  -0.549  1.00  0.00           H  
HETATM  119  H60 UNL     1       5.240   2.912  -1.696  1.00  0.00           H  
HETATM  120  H61 UNL     1       4.600   4.534  -1.374  1.00  0.00           H  
HETATM  121  H62 UNL     1       2.730   3.662  -0.111  1.00  0.00           H  
HETATM  122  H63 UNL     1       3.124   3.530  -2.535  1.00  0.00           H  
HETATM  123  H64 UNL     1       4.276  -0.403  -0.673  1.00  0.00           H  
HETATM  124  H65 UNL     1       3.467   0.627  -1.953  1.00  0.00           H  
HETATM  125  H66 UNL     1       1.116   2.309  -0.528  1.00  0.00           H  
HETATM  126  H67 UNL     1       0.981   0.862  -1.535  1.00  0.00           H  
HETATM  127  H68 UNL     1      -0.081   1.429   1.305  1.00  0.00           H  
HETATM  128  H69 UNL     1      -0.954   1.127  -0.180  1.00  0.00           H  
HETATM  129  H70 UNL     1      -1.250  -0.445  -1.197  1.00  0.00           H  
HETATM  130  H71 UNL     1       0.298  -1.222  -1.421  1.00  0.00           H  
HETATM  131  H72 UNL     1      -0.947  -2.221  -0.747  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   23   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6    7   20
CONECT    6   68
CONECT    7    8   69   70
CONECT    8    9
CONECT    9   10   18   71
CONECT   10   11
CONECT   11   12   14   72
CONECT   12   13   73   74
CONECT   13   75
CONECT   14   15   16   76
CONECT   15   77
CONECT   16   17   18   78
CONECT   17   79
CONECT   18   19   80
CONECT   19   81
CONECT   20   21   22   82
CONECT   21   83   84   85
CONECT   22   86   87   88
CONECT   23   24   58   89
CONECT   24   25   90   91
CONECT   25   26   92   93
CONECT   26   27   28   58
CONECT   27   94   95   96
CONECT   28   29   55   97
CONECT   29   30   98   99
CONECT   30   31  100  101
CONECT   31   32   53  102
CONECT   32   33   34   48
CONECT   33  103  104  105
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   38   46  106
CONECT   38   39
CONECT   39   40   42  107
CONECT   40   41  108  109
CONECT   41  110
CONECT   42   43   44  111
CONECT   43  112
CONECT   44   45   46  113
CONECT   45  114
CONECT   46   47  115
CONECT   47  116
CONECT   48   49   50  117
CONECT   49  118
CONECT   50   51  119  120
CONECT   51   52   53  121
CONECT   52  122
CONECT   53   54   55
CONECT   54   55  123  124
CONECT   55   56
CONECT   56   57  125  126
CONECT   57   58  127  128
CONECT   58   59
CONECT   59  129  130  131
END

HMDB0038390
     RDKit          3D
Cyclopassifloside III
131137  0  0  0  0  0  0  0  0999 V2000
   -2.1966   -3.1530    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -1.7046    1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -1.2968    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -1.7850    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352   -1.3928    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0524   -2.0306    0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    0.0825    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630    0.2653   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087    1.5826   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1536    1.7141    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0972    0.8541   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4423    1.1888    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4157    1.0236    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1906    0.9751   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7036   -0.2170   -2.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760    2.1101   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521    3.3494   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9520    2.0396   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    1.1613   -2.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701   -1.8199   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9205   -3.3432   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -1.1786   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.7909    1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -0.9838    2.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -1.8415    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.2143    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-15-[5-hydroxy-6-methyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid	Generator

Chemical Formula

C₄₃H₇₂O₁₆

Average Molecular Weight

845.0222

Monoisotopic Molecular Weight

844.482036256

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-15-[5-hydroxy-6-methyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

Traditional Name

CAS Registry Number

292167-40-9

SMILES

CC(C)C(O)(CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C43H72O16/c1-20(2)42(55,19-56-35-33(52)31(50)29(48)23(16-44)57-35)12-9-21(3)22-10-11-39(5)25-7-8-26-40(6,37(54)59-36-34(53)32(51)30(49)24(17-45)58-36)27(46)15-28(47)43(26)18-41(25,43)14-13-38(22,39)4/h20-36,44-53,55H,7-19H2,1-6H3

InChI Key

NUJWBDOJBSCJEG-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: HMDB0038390)
Cell membrane (HMDB: HMDB0038390)

Cellular substructure

Extracellular (HMDB: HMDB0038390)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038390)

Source

Endogenous

Endogenous (HMDB: HMDB0038390)

Plant

Plant (HMDB: HMDB0038390)

Animal

Animal (HMDB: HMDB0038390)

Exogenous

Food

Food (HMDB: HMDB0038390)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038390)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038390)

Cellular process

Cell signaling (HMDB: HMDB0038390)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038390)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038390)

Nutrient

Nutrient (HMDB: HMDB0038390)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038390)

Emulsifier (HMDB: HMDB0038390)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	0.48	ALOGPS
logP	-0.27	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	206.99 m³·mol⁻¹	ChemAxon
Polarizability	93.34 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	319.867	30932474
DeepCCS	[M+Na]+	294.066	30932474
AllCCS	[M+H]+	276.5	32859911
AllCCS	[M+H-H2O]+	276.6	32859911
AllCCS	[M+NH4]+	276.4	32859911
AllCCS	[M+Na]+	276.4	32859911
AllCCS	[M-H]-	257.9	32859911
AllCCS	[M+Na-2H]-	264.0	32859911
AllCCS	[M+HCOO]-	270.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloside III	CC(C)C(O)(CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O	3747.2	Standard polar	33892256
Cyclopassifloside III	CC(C)C(O)(CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O	5637.8	Standard non polar	33892256
Cyclopassifloside III	CC(C)C(O)(CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O	6372.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 10V, Positive-QTOF	splash10-016r-0100019060-bfc58b42c89a249ee987	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 20V, Positive-QTOF	splash10-014j-3200039020-297b62f1f4a215ce3b7c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 40V, Positive-QTOF	splash10-0gb9-1500369210-b5147d2f1bfa218dd247	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 10V, Negative-QTOF	splash10-03dl-0200019380-5839d628899b57c085d6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 20V, Negative-QTOF	splash10-03fr-3300009140-75aa49f0b8df99cea10b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 40V, Negative-QTOF	splash10-03dl-9700156210-6bf50a784a93b6d2ccb3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 10V, Positive-QTOF	splash10-0udi-0709003020-bbe776f13d4d94dec4ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 20V, Positive-QTOF	splash10-0aor-0904115010-746952e7584972ff0c2b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 40V, Positive-QTOF	splash10-03fs-6905030000-f530539cc4a4f4d99785	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 10V, Negative-QTOF	splash10-000x-0000019080-f55884d0b5256cd7babe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 20V, Negative-QTOF	splash10-029x-6420009680-1042371acdcc0c19cdee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside III 40V, Negative-QTOF	splash10-053r-8100109010-37933c7db3aaa7b2c52c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB017741

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73800250

PDB ID

Not Available

ChEBI ID

143053

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 Cyclopassifloside III (HMDB0038390)

MOL for HMDB0038390 (Cyclopassifloside III)

3D MOL for HMDB0038390 (Cyclopassifloside III)

3D SDF for HMDB0038390 (Cyclopassifloside III)

3D-SDF for HMDB0038390 (Cyclopassifloside III)

PDB for HMDB0038390 (Cyclopassifloside III)

3D PDB for HMDB0038390 (Cyclopassifloside III)

SMILES for HMDB0038390 (Cyclopassifloside III)

INCHI for HMDB0038390 (Cyclopassifloside III)

Structure for HMDB0038390 (Cyclopassifloside III)

3D Structure for HMDB0038390 (Cyclopassifloside III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra