Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:31:46 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038244

Secondary Accession Numbers

HMDB38244

Metabolite Identification

Common Name

Panaxatriol

Description

Panaxatriol is found in beverages. Panaxatriol is present in ginseng Panaxatriol is an organic coumpound characterizing a group of ginsenosides. It is a dammarane-type tetracyclic triterpene sapogenin found in ginseng (Panax ginseng) and in notoginseng (Panax pseudoginseng). It is formed by the dehydration of protopanaxatriol.

Structure

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

  Mrv0541 02241220132D          

 34 38  0  0  0  0            999 V2000
   -2.5769   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -2.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -3.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  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
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
 13 24  1  0  0  0  0
 11 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
M  END

HMDB0038244
     RDKit          3D
Panaxatriol
 86 90  0  0  0  0  0  0  0  0999 V2000
   -7.1444    0.2003    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.1392   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729    1.4590   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -0.9516   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -1.2999   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.7159   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -0.5429    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -1.9516    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.3146    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    0.4765    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    0.5632    2.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.2656    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.7105    1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -0.0816    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.9228   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    1.9315   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    1.6760   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    0.6100    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    1.0330    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.3074    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.4712   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.5238   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    0.8948   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217    0.5477   -1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -0.3732   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -1.3285   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548   -1.0377    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -0.0884    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.3695    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -2.3237    1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -1.3864    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.0709    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.6629    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    0.0233    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0438   -0.1908    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224    1.2556    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522   -0.4536    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    1.3416   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    2.2944   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    1.6537   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015   -0.5395   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404   -1.8242   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -2.4278   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.9789   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    0.1992   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.4684   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -2.4329    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -2.5904    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -1.9968    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.3648    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    1.4595    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.2872    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    1.5785    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.0605    3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -2.0038    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -2.4168    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -1.7891    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -1.0760   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.4746   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    1.9208   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    2.3432   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    2.3405    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.1884   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    2.8783    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    3.0072    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.1131    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    0.8939   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    2.5314   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    2.5613   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.9923   -2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    1.5513   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990    1.2667   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -1.0884   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -1.3037   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -2.3921   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -0.8823    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -2.1197    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -0.6154    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.2253    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -1.7334   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -3.2394    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.2385    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -1.6562    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    1.7360    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    0.3201    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    0.3104    3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34  2  1  0
 14  9  1  0
 32 18  1  0
 32 12  1  0
 28 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
M  END

  Mrv0541 02241220132D          

 34 38  0  0  0  0            999 V2000
   -2.5769   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -2.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -3.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  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
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
 13 24  1  0  0  0  0
 11 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038244

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C)C1(C)CCCC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3

> <INCHI_KEY>
QFJUYMMIBFBOJY-UHFFFAOYSA-N

> <FORMULA>
C30H52O4

> <MOLECULAR_WEIGHT>
476.7315

> <EXACT_MASS>
476.386560152

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.36291004853823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.3193413766666655

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.839075522944732

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.348479967340573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8389067957411624

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
136.3044

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038244
     RDKit          3D
Panaxatriol
 86 90  0  0  0  0  0  0  0  0999 V2000
   -7.1444    0.2003    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.1392   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729    1.4590   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -0.9516   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -1.2999   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.7159   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -0.5429    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -1.9516    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.3146    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    0.4765    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    0.5632    2.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.2656    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.7105    1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -0.0816    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.9228   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    1.9315   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    1.6760   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    0.6100    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    1.0330    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.3074    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.4712   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.5238   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    0.8948   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217    0.5477   -1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -0.3732   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -1.3285   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548   -1.0377    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -0.0884    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.3695    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -2.3237    1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -1.3864    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.0709    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.6629    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    0.0233    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0438   -0.1908    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224    1.2556    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522   -0.4536    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    1.3416   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    2.2944   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    1.6537   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015   -0.5395   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404   -1.8242   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -2.4278   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.9789   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    0.1992   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.4684   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -2.4329    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -2.5904    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -1.9968    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.3648    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    1.4595    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.2872    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    1.5785    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.0605    3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -2.0038    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -2.4168    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -1.7891    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -1.0760   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.4746   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    1.9208   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    2.3432   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    2.3405    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.1884   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    2.8783    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    3.0072    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.1131    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    0.8939   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    2.5314   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    2.5613   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.9923   -2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    1.5513   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990    1.2667   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -1.0884   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -1.3037   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -2.3921   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -0.8823    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -2.1197    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -0.6154    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.2253    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -1.7334   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -3.2394    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.2385    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -1.6562    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    1.7360    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    0.3201    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    0.3104    3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34  2  1  0
 14  9  1  0
 32 18  1  0
 32 12  1  0
 28 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
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                                  
HETATM    1  C   UNK     0      -4.810  -2.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.810  -3.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.477  -4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.143  -3.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.143  -2.137   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.477  -1.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.809  -4.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.525  -3.677   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.525  -2.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.809  -1.367   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.858  -1.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.858   0.173   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.525   0.943   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.809   0.173   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.323  -1.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.228  -0.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.323   0.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.143  -0.597   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.144  -4.447   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.247  -5.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.707  -5.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.809  -5.987   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.525  -0.597   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.525   2.483   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.858  -2.907   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.323   2.189   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.656   2.959   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.656   4.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.323   5.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.989   4.499   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.989   2.959   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.323   3.729   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.055   5.987   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.144   4.101   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4   20   21                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   18                                             
CONECT    6    5    1                                                       
CONECT    7    4    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    9    5   14                                                  
CONECT   11    9   12   15   25                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   26                                                  
CONECT   18    5                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   13                                                            
CONECT   25   11                                                            
CONECT   26   17   27   31   32                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   33   34                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   26                                                            
CONECT   33   28                                                            
CONECT   34   28                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0038244
HETATM    1  C1  UNL     1      -7.144   0.200   0.769  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.924   0.139  -0.173  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.973   1.459  -0.955  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.222  -0.952  -1.138  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.002  -1.300  -1.898  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.717  -0.716  -1.391  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.687  -0.543   0.101  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.686  -1.952   0.667  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.561   0.315   0.592  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.545   0.477   2.083  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.066   0.563   2.489  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.349  -0.266   1.446  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.561  -1.710   1.937  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.174  -0.082   0.209  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.644   0.923  -0.759  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.538   1.932  -1.111  1.00  0.00           O  
HETATM   17  C16 UNL     1       0.586   1.676  -0.228  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.571   0.610   0.093  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.999   1.033   0.027  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.288   2.307   0.829  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.205   1.471  -1.432  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.601   1.524  -1.893  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.620   0.895  -1.013  1.00  0.00           C  
HETATM   24  O2  UNL     1       6.722   0.548  -1.831  1.00  0.00           O  
HETATM   25  C23 UNL     1       5.055  -0.373  -0.481  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.730  -1.329  -1.582  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.155  -1.038   0.362  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.878  -0.088   0.435  1.00  0.00           C  
HETATM   29  C27 UNL     1       3.140  -1.369   0.554  1.00  0.00           C  
HETATM   30  O3  UNL     1       4.038  -2.324   1.086  1.00  0.00           O  
HETATM   31  C28 UNL     1       1.911  -1.386   1.376  1.00  0.00           C  
HETATM   32  C29 UNL     1       1.113  -0.071   1.347  1.00  0.00           C  
HETATM   33  C30 UNL     1       1.563   0.663   2.610  1.00  0.00           C  
HETATM   34  O4  UNL     1      -4.847   0.023   0.614  1.00  0.00           O  
HETATM   35  H1  UNL     1      -8.044  -0.191   0.270  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.322   1.256   1.077  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.952  -0.454   1.649  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.541   1.342  -1.970  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.577   2.294  -0.382  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.061   1.654  -1.139  1.00  0.00           H  
HETATM   41  H7  UNL     1      -7.002  -0.539  -1.850  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.740  -1.824  -0.677  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.953  -2.428  -1.959  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.101  -0.979  -2.965  1.00  0.00           H  
HETATM   45  H11 UNL     1      -3.443   0.199  -1.949  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.928  -1.468  -1.639  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.649  -2.433   0.312  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.907  -2.590   0.226  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.748  -1.997   1.759  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.785   1.365   0.215  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.973   1.459   2.438  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.098  -0.287   2.622  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.716   1.579   2.610  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.070   0.061   3.504  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.222  -2.004   2.664  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.704  -2.417   1.104  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.504  -1.789   2.542  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.149  -1.076  -0.330  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.296   0.475  -1.726  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.776   1.921  -2.073  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.857   2.343  -1.070  1.00  0.00           H  
HETATM   62  H28 UNL     1       0.336   2.340   0.608  1.00  0.00           H  
HETATM   63  H29 UNL     1       1.490  -0.188  -0.712  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.111   2.878   0.299  1.00  0.00           H  
HETATM   65  H31 UNL     1       2.421   3.007   0.792  1.00  0.00           H  
HETATM   66  H32 UNL     1       3.681   2.113   1.823  1.00  0.00           H  
HETATM   67  H33 UNL     1       2.516   0.894  -2.114  1.00  0.00           H  
HETATM   68  H34 UNL     1       2.812   2.531  -1.523  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.977   2.561  -2.139  1.00  0.00           H  
HETATM   70  H36 UNL     1       4.655   0.992  -2.890  1.00  0.00           H  
HETATM   71  H37 UNL     1       6.037   1.551  -0.231  1.00  0.00           H  
HETATM   72  H38 UNL     1       7.399   1.267  -1.829  1.00  0.00           H  
HETATM   73  H39 UNL     1       3.861  -1.088  -2.185  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.614  -1.304  -2.286  1.00  0.00           H  
HETATM   75  H41 UNL     1       4.727  -2.392  -1.207  1.00  0.00           H  
HETATM   76  H42 UNL     1       5.961  -0.882   1.448  1.00  0.00           H  
HETATM   77  H43 UNL     1       6.190  -2.120   0.194  1.00  0.00           H  
HETATM   78  H44 UNL     1       7.141  -0.615   0.149  1.00  0.00           H  
HETATM   79  H45 UNL     1       4.380   0.225   1.401  1.00  0.00           H  
HETATM   80  H46 UNL     1       2.937  -1.733  -0.487  1.00  0.00           H  
HETATM   81  H47 UNL     1       3.743  -3.239   0.830  1.00  0.00           H  
HETATM   82  H48 UNL     1       1.299  -2.239   0.969  1.00  0.00           H  
HETATM   83  H49 UNL     1       2.205  -1.656   2.418  1.00  0.00           H  
HETATM   84  H50 UNL     1       1.433   1.736   2.564  1.00  0.00           H  
HETATM   85  H51 UNL     1       2.578   0.320   2.951  1.00  0.00           H  
HETATM   86  H52 UNL     1       0.921   0.310   3.471  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   34
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8    9   34
CONECT    8   47   48   49
CONECT    9   10   14   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   14   32
CONECT   13   55   56   57
CONECT   14   15   58
CONECT   15   16   17   59
CONECT   16   60
CONECT   17   18   61   62
CONECT   18   19   32   63
CONECT   19   20   21   28
CONECT   20   64   65   66
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   24   25   71
CONECT   24   72
CONECT   25   26   27   28
CONECT   26   73   74   75
CONECT   27   76   77   78
CONECT   28   29   79
CONECT   29   30   31   80
CONECT   30   81
CONECT   31   32   82   83
CONECT   32   33
CONECT   33   84   85   86
END

HMDB0038244
     RDKit          3D
Panaxatriol
 86 90  0  0  0  0  0  0  0  0999 V2000
   -7.1444    0.2003    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.1392   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729    1.4590   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -0.9516   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -1.2999   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.7159   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -0.5429    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -1.9516    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.3146    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    0.4765    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    0.5632    2.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.2656    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.7105    1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -0.0816    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.9228   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    1.9315   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    1.6760   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    0.6100    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    1.0330    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.3074    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.4712   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.5238   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    0.8948   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217    0.5477   -1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -0.3732   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -1.3285   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548   -1.0377    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -0.0884    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.3695    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -2.3237    1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -1.3864    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.0709    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.6629    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    0.0233    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0438   -0.1908    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224    1.2556    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522   -0.4536    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    1.3416   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    2.2944   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    1.6537   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015   -0.5395   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404   -1.8242   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -2.4278   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.9789   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    0.1992   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.4684   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -2.4329    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -2.5904    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -1.9968    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.3648    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    1.4595    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.2872    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    1.5785    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.0605    3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -2.0038    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -2.4168    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -1.7891    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -1.0760   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.4746   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    1.9208   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    2.3432   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    2.3405    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.1884   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    2.8783    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    3.0072    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.1131    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    0.8939   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    2.5314   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    2.5613   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.9923   -2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    1.5513   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990    1.2667   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -1.0884   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -1.3037   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -2.3921   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -0.8823    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -2.1197    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -0.6154    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.2253    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -1.7334   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -3.2394    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.2385    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -1.6562    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    1.7360    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    0.3201    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    0.3104    3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34  2  1  0
 14  9  1  0
 32 18  1  0
 32 12  1  0
 28 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₄

Average Molecular Weight

476.7315

Monoisotopic Molecular Weight

476.386560152

IUPAC Name

2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol

Traditional Name

2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol

CAS Registry Number

Not Available

SMILES

CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C)C1(C)CCCC(C)(C)O1

InChI Identifier

InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3

InChI Key

QFJUYMMIBFBOJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
12-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Steroid
Oxane
Cyclic alcohol
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038244)

Source

Endogenous

Endogenous (HMDB: HMDB0038244)

Animal

Animal (HMDB: HMDB0038244)

Exogenous

Food

Food (HMDB: HMDB0038244)

Beverage

Beverages (FooDB: FOOD00870)

Exogenous (HMDB: HMDB0038244)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038244)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038244)

Lipid metabolism pathway (HMDB: HMDB0038244)

Cellular process

Cell signaling (HMDB: HMDB0038244)

Biochemical process

Lipid transport (HMDB: HMDB0038244)

Role

Biological role

Energy source (HMDB: HMDB0038244)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038244)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238 - 239 °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	0.0021 g/L	ALOGPS
logP	4.59	ALOGPS
logP	4.32	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	136.3 m³·mol⁻¹	ChemAxon
Polarizability	57.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.511	31661259
DarkChem	[M-H]-	202.011	31661259
DeepCCS	[M-2H]-	256.838	30932474
DeepCCS	[M+Na]+	232.065	30932474
AllCCS	[M+H]+	217.5	32859911
AllCCS	[M+H-H2O]+	215.9	32859911
AllCCS	[M+NH4]+	219.0	32859911
AllCCS	[M+Na]+	219.4	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	220.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaxatriol	CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C)C1(C)CCCC(C)(C)O1	2504.8	Standard polar	33892256
Panaxatriol	CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C)C1(C)CCCC(C)(C)O1	3254.5	Standard non polar	33892256
Panaxatriol	CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C)C1(C)CCCC(C)(C)O1	3909.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panaxatriol,1TMS,isomer #1	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1	3843.1	Semi standard non polar	33892256
Panaxatriol,1TMS,isomer #2	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4C(O)CC23C)O1	3851.6	Semi standard non polar	33892256
Panaxatriol,1TMS,isomer #3	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O[Si](C)(C)C)CC23C)O1	3843.3	Semi standard non polar	33892256
Panaxatriol,2TMS,isomer #1	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C)CC2C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4C(O)CC23C)O1	3767.4	Semi standard non polar	33892256
Panaxatriol,2TMS,isomer #2	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C)CC2C4(C)CCC(O)C(C)(C)C4C(O[Si](C)(C)C)CC23C)O1	3738.4	Semi standard non polar	33892256
Panaxatriol,2TMS,isomer #3	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4C(O[Si](C)(C)C)CC23C)O1	3794.7	Semi standard non polar	33892256
Panaxatriol,3TMS,isomer #1	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C)CC2C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4C(O[Si](C)(C)C)CC23C)O1	3678.8	Semi standard non polar	33892256
Panaxatriol,1TBDMS,isomer #1	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C(C)(C)C)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1	4069.1	Semi standard non polar	33892256
Panaxatriol,1TBDMS,isomer #2	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4C(O)CC23C)O1	4077.5	Semi standard non polar	33892256
Panaxatriol,1TBDMS,isomer #3	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O[Si](C)(C)C(C)(C)C)CC23C)O1	4072.0	Semi standard non polar	33892256
Panaxatriol,2TBDMS,isomer #1	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C(C)(C)C)CC2C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4C(O)CC23C)O1	4216.8	Semi standard non polar	33892256
Panaxatriol,2TBDMS,isomer #2	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C(C)(C)C)CC2C4(C)CCC(O)C(C)(C)C4C(O[Si](C)(C)C(C)(C)C)CC23C)O1	4169.2	Semi standard non polar	33892256
Panaxatriol,2TBDMS,isomer #3	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4C(O[Si](C)(C)C(C)(C)C)CC23C)O1	4232.4	Semi standard non polar	33892256
Panaxatriol,3TBDMS,isomer #1	CC1(C)CCCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C(C)(C)C)CC2C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4C(O[Si](C)(C)C(C)(C)C)CC23C)O1	4308.8	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 - Panaxatriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ei-1121900000-adbd038c291ec781e825	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxatriol GC-MS (3 TMS) - 70eV, Positive	splash10-004i-2001029000-df0a5af6b69c89e7201f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxatriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Panaxatriol 10V, Positive-QTOF	splash10-0a4l-0000900000-4b3f6574a373023ba0d0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 20V, Positive-QTOF	splash10-054x-5005900000-0a5c39d96fd3f64224a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 40V, Positive-QTOF	splash10-004l-6156900000-ce0f57315c84d5f56219	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 10V, Negative-QTOF	splash10-004i-0000900000-2b8f18115e339182ceeb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 20V, Negative-QTOF	splash10-0a6r-2001900000-3f4bf9f77dcba8392396	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 40V, Negative-QTOF	splash10-0a4r-8009800000-7a464a30fbcda04c03a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 10V, Positive-QTOF	splash10-004i-0001900000-22be9c698de518a123e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 20V, Positive-QTOF	splash10-0a6u-1311900000-6322917bb5a0607d278c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 40V, Positive-QTOF	splash10-0006-9814000000-cc8a082fb8bf88d39498	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 10V, Negative-QTOF	splash10-004i-0000900000-9871cb200f8d99e952cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 20V, Negative-QTOF	splash10-004i-0000900000-f0dbbe6e23aebf4fc58d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxatriol 40V, Negative-QTOF	splash10-004i-0000900000-cb78a87a66288f722819	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017536

KNApSAcK ID

Not Available

Chemspider ID

291218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Panaxatriol

METLIN ID

Not Available

PubChem Compound

328779

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 Panaxatriol (HMDB0038244)

MOL for HMDB0038244 (Panaxatriol)

3D MOL for HMDB0038244 (Panaxatriol)

3D SDF for HMDB0038244 (Panaxatriol)

3D-SDF for HMDB0038244 (Panaxatriol)

PDB for HMDB0038244 (Panaxatriol)

3D PDB for HMDB0038244 (Panaxatriol)

SMILES for HMDB0038244 (Panaxatriol)

INCHI for HMDB0038244 (Panaxatriol)

Structure for HMDB0038244 (Panaxatriol)

3D Structure for HMDB0038244 (Panaxatriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra