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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:45:35 UTC

Update Date

2021-09-26 23:13:14 UTC

HMDB ID

HMDB0257094

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Raddeanin A

Description

10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Raddeanin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Raddeanin A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004251509422D          

 63 70  0  0  0  0            999 V2000
   12.2645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 34 50  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 31 55  1  0  0  0  0
 26 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  4 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
  2 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

HMDB0257094
     RDKit          3D
Raddeanin A
139146  0  0  0  0  0  0  0  0999 V2000
    9.9746    0.9807   -2.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082    1.2475   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058    0.0607   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971    0.2553   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -0.9062   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -0.8913    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -1.2631    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -0.3485    1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.2376    2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.0779    3.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.6800    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.0856    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.2595    2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -0.5127    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -0.5894    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -2.0413    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    0.2629   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    1.6332   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    1.7878   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    0.5389   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    0.2943   -2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.4723    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -0.1937    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.1327    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643    0.2618   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017    0.2777   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0216    1.4465   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5422    1.3021   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1687    2.5103   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8530    1.3365    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9628    0.0574   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8588   -0.6783   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6326   -0.9060   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9864   -2.0749   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628   -3.0940   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0798   -2.0317    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -1.2448   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -0.2887   -2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670    0.6353   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    2.0840   -1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    0.1787    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    1.4817    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.9080   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.3310    4.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    1.7144    4.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    2.2236    4.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    1.8709    5.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    1.7379    2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    2.1515    2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -2.5684    1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -3.2662    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -4.7314    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -4.9066    0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -3.2328    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234   -4.2312    2.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187   -1.9134    1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159   -1.9449    3.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290    0.8103   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.1101   -1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.7506   -3.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152    1.1814   -3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6475    1.6251   -3.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824    1.4387   -4.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901    1.7885   -3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    0.8858   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    0.0333   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    2.0871   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    1.0177    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346    0.0977    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -1.2740    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -0.1483    3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.1636    3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -1.1561    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.0220    3.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    1.3554    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.0495    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -1.5313    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -2.4473    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.1115   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -2.6984    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -0.2445   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    2.3032    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    2.1069   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    2.1016    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    2.7040   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    0.5918   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.7225   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    1.0492   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -1.4438   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.7638    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251509422D          

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M  END
> <DATABASE_ID>
HMDB0257094

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)

> <INCHI_KEY>
VQQGPFFHGWNIGX-UHFFFAOYSA-N

> <FORMULA>
C47H76O16

> <MOLECULAR_WEIGHT>
897.109

> <EXACT_MASS>
896.513336367

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.57038282638507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.959571405000001

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.026584756127702

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259169909805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774597296266

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
223.35820000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257094
     RDKit          3D
Raddeanin A
139146  0  0  0  0  0  0  0  0999 V2000
    9.9746    0.9807   -2.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082    1.2475   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058    0.0607   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971    0.2553   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -0.9062   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -0.8913    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -1.2631    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -0.3485    1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.2376    2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.0779    3.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.6800    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.0856    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.2595    2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -0.5127    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -0.5894    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -2.0413    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8904    1.7878   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    0.5389   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    0.2943   -2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.4723    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -0.1937    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.1327    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643    0.2618   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017    0.2777   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0216    1.4465   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5422    1.3021   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1687    2.5103   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8530    1.3365    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9628    0.0574   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8588   -0.6783   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6326   -0.9060   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9864   -2.0749   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628   -3.0940   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0798   -2.0317    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -1.2448   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -0.2887   -2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670    0.6353   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    2.0840   -1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    0.1787    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3489   -0.9080   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0147   -4.9066    0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -3.2328    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4159   -1.9449    3.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290    0.8103   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.1101   -1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.7506   -3.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152    1.1814   -3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6475    1.6251   -3.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824    1.4387   -4.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901    1.7885   -3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    0.8858   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    0.0333   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5670   -0.1483    3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.1636    3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      22.894   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.354   6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.584   4.771   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.584  -3.231   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.274   6.105   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      18.274   8.772   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      20.584   7.438   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      21.354   8.772   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   58                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   55                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32   55                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   50                                             
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   50                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   40   48   52                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   34   39   51                                             
CONECT   51   50                                                            
CONECT   52   47   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   31   26   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    4   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60    2   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

COMPND    HMDB0257094
HETATM    1  C1  UNL     1       9.975   0.981  -2.677  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.608   1.248  -2.087  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.206   0.061  -1.467  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.997   0.255  -0.774  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.581  -0.906  -0.167  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.595  -0.891   1.205  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.299  -1.263   1.867  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.288  -0.349   1.671  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.929   0.238   2.882  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.509  -0.078   3.293  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.643   0.680   2.553  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.632  -0.086   1.954  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.625   0.260   2.682  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.827  -0.513   2.157  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.926  -0.589   0.671  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.485  -2.041   0.336  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.894   0.263  -0.036  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.394   1.633  -0.314  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.890   1.788  -0.427  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.518   0.539  -0.995  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.805   0.294  -2.305  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.295  -0.472   0.083  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.232  -0.194   1.241  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.644  -0.133   0.800  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.964   0.262  -0.387  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.402   0.278  -0.708  1.00  0.00           C  
HETATM   27  C23 UNL     1      -8.022   1.447  -1.336  1.00  0.00           C  
HETATM   28  C24 UNL     1      -9.542   1.302  -1.065  1.00  0.00           C  
HETATM   29  C25 UNL     1     -10.169   2.510  -1.762  1.00  0.00           C  
HETATM   30  C26 UNL     1      -9.853   1.336   0.392  1.00  0.00           C  
HETATM   31  C27 UNL     1      -9.963   0.057  -1.779  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.859  -0.678  -2.469  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.633  -0.906  -1.627  1.00  0.00           C  
HETATM   34  C30 UNL     1      -7.986  -2.075  -0.738  1.00  0.00           C  
HETATM   35  O5  UNL     1      -7.263  -3.094  -0.781  1.00  0.00           O  
HETATM   36  O6  UNL     1      -9.080  -2.032   0.108  1.00  0.00           O  
HETATM   37  C31 UNL     1      -6.410  -1.245  -2.352  1.00  0.00           C  
HETATM   38  C32 UNL     1      -5.301  -0.289  -2.543  1.00  0.00           C  
HETATM   39  C33 UNL     1      -4.967   0.635  -1.366  1.00  0.00           C  
HETATM   40  C34 UNL     1      -5.116   2.084  -1.863  1.00  0.00           C  
HETATM   41  C35 UNL     1       0.493   0.179   0.522  1.00  0.00           C  
HETATM   42  C36 UNL     1       1.224   1.482   0.169  1.00  0.00           C  
HETATM   43  C37 UNL     1       1.349  -0.908  -0.168  1.00  0.00           C  
HETATM   44  O7  UNL     1       2.407   0.331   4.635  1.00  0.00           O  
HETATM   45  C38 UNL     1       2.508   1.714   4.760  1.00  0.00           C  
HETATM   46  C39 UNL     1       3.844   2.224   4.260  1.00  0.00           C  
HETATM   47  O8  UNL     1       4.893   1.871   5.091  1.00  0.00           O  
HETATM   48  C40 UNL     1       4.078   1.738   2.836  1.00  0.00           C  
HETATM   49  O9  UNL     1       5.343   2.152   2.435  1.00  0.00           O  
HETATM   50  O10 UNL     1       4.915  -2.568   1.592  1.00  0.00           O  
HETATM   51  C41 UNL     1       5.745  -3.266   0.758  1.00  0.00           C  
HETATM   52  C42 UNL     1       5.321  -4.731   0.818  1.00  0.00           C  
HETATM   53  O11 UNL     1       4.015  -4.907   0.414  1.00  0.00           O  
HETATM   54  C43 UNL     1       7.200  -3.233   1.137  1.00  0.00           C  
HETATM   55  O12 UNL     1       7.423  -4.231   2.092  1.00  0.00           O  
HETATM   56  C44 UNL     1       7.619  -1.913   1.743  1.00  0.00           C  
HETATM   57  O13 UNL     1       7.416  -1.945   3.136  1.00  0.00           O  
HETATM   58  C45 UNL     1       5.929   0.810  -1.658  1.00  0.00           C  
HETATM   59  O14 UNL     1       5.563   2.110  -1.371  1.00  0.00           O  
HETATM   60  C46 UNL     1       6.410   0.751  -3.102  1.00  0.00           C  
HETATM   61  O15 UNL     1       5.415   1.181  -3.978  1.00  0.00           O  
HETATM   62  C47 UNL     1       7.647   1.625  -3.200  1.00  0.00           C  
HETATM   63  O16 UNL     1       8.282   1.439  -4.447  1.00  0.00           O  
HETATM   64  H1  UNL     1      10.290   1.788  -3.364  1.00  0.00           H  
HETATM   65  H2  UNL     1      10.680   0.886  -1.816  1.00  0.00           H  
HETATM   66  H3  UNL     1       9.914   0.033  -3.255  1.00  0.00           H  
HETATM   67  H4  UNL     1       8.722   2.087  -1.362  1.00  0.00           H  
HETATM   68  H5  UNL     1       7.238   1.018   0.011  1.00  0.00           H  
HETATM   69  H6  UNL     1       6.935   0.098   1.546  1.00  0.00           H  
HETATM   70  H7  UNL     1       5.539  -1.274   2.979  1.00  0.00           H  
HETATM   71  H8  UNL     1       4.567  -0.148   3.716  1.00  0.00           H  
HETATM   72  H9  UNL     1       2.278  -1.164   3.288  1.00  0.00           H  
HETATM   73  H10 UNL     1       0.860  -1.156   2.237  1.00  0.00           H  
HETATM   74  H11 UNL     1      -0.481  -0.022   3.752  1.00  0.00           H  
HETATM   75  H12 UNL     1      -0.781   1.355   2.691  1.00  0.00           H  
HETATM   76  H13 UNL     1      -2.630  -0.050   2.715  1.00  0.00           H  
HETATM   77  H14 UNL     1      -1.725  -1.531   2.652  1.00  0.00           H  
HETATM   78  H15 UNL     1      -0.828  -2.447   1.113  1.00  0.00           H  
HETATM   79  H16 UNL     1      -1.105  -2.112  -0.682  1.00  0.00           H  
HETATM   80  H17 UNL     1      -2.405  -2.698   0.354  1.00  0.00           H  
HETATM   81  H18 UNL     1      -0.740  -0.245  -1.038  1.00  0.00           H  
HETATM   82  H19 UNL     1      -1.044   2.303   0.528  1.00  0.00           H  
HETATM   83  H20 UNL     1      -0.866   2.107  -1.196  1.00  0.00           H  
HETATM   84  H21 UNL     1      -3.285   2.102   0.557  1.00  0.00           H  
HETATM   85  H22 UNL     1      -3.022   2.704  -1.043  1.00  0.00           H  
HETATM   86  H23 UNL     1      -3.439   0.592  -3.207  1.00  0.00           H  
HETATM   87  H24 UNL     1      -2.502  -0.723  -2.511  1.00  0.00           H  
HETATM   88  H25 UNL     1      -1.973   1.049  -2.498  1.00  0.00           H  
HETATM   89  H26 UNL     1      -3.689  -1.444  -0.349  1.00  0.00           H  
HETATM   90  H27 UNL     1      -4.111   0.764   1.741  1.00  0.00           H  
HETATM   91  H28 UNL     1      -4.113  -1.082   1.913  1.00  0.00           H  
HETATM   92  H29 UNL     1      -6.379  -0.448   1.568  1.00  0.00           H  
HETATM   93  H30 UNL     1      -7.991   0.075   0.237  1.00  0.00           H  
HETATM   94  H31 UNL     1      -7.746   2.434  -0.982  1.00  0.00           H  
HETATM   95  H32 UNL     1      -8.065   1.348  -2.464  1.00  0.00           H  
HETATM   96  H33 UNL     1     -11.202   2.665  -1.371  1.00  0.00           H  
HETATM   97  H34 UNL     1      -9.506   3.366  -1.530  1.00  0.00           H  
HETATM   98  H35 UNL     1     -10.203   2.263  -2.841  1.00  0.00           H  
HETATM   99  H36 UNL     1     -10.750   2.011   0.528  1.00  0.00           H  
HETATM  100  H37 UNL     1      -9.040   1.862   0.959  1.00  0.00           H  
HETATM  101  H38 UNL     1     -10.140   0.386   0.844  1.00  0.00           H  
HETATM  102  H39 UNL     1     -10.497  -0.659  -1.121  1.00  0.00           H  
HETATM  103  H40 UNL     1     -10.709   0.308  -2.578  1.00  0.00           H  
HETATM  104  H41 UNL     1      -8.621  -0.291  -3.497  1.00  0.00           H  
HETATM  105  H42 UNL     1      -9.287  -1.701  -2.708  1.00  0.00           H  
HETATM  106  H43 UNL     1      -8.993  -2.526   0.987  1.00  0.00           H  
HETATM  107  H44 UNL     1      -6.746  -1.487  -3.418  1.00  0.00           H  
HETATM  108  H45 UNL     1      -6.020  -2.274  -2.041  1.00  0.00           H  
HETATM  109  H46 UNL     1      -5.440   0.330  -3.470  1.00  0.00           H  
HETATM  110  H47 UNL     1      -4.442  -0.992  -2.773  1.00  0.00           H  
HETATM  111  H48 UNL     1      -4.242   2.332  -2.545  1.00  0.00           H  
HETATM  112  H49 UNL     1      -5.056   2.772  -1.021  1.00  0.00           H  
HETATM  113  H50 UNL     1      -5.947   2.237  -2.542  1.00  0.00           H  
HETATM  114  H51 UNL     1       2.328   1.248   0.255  1.00  0.00           H  
HETATM  115  H52 UNL     1       1.103   1.741  -0.901  1.00  0.00           H  
HETATM  116  H53 UNL     1       1.028   2.283   0.878  1.00  0.00           H  
HETATM  117  H54 UNL     1       0.981  -1.074  -1.215  1.00  0.00           H  
HETATM  118  H55 UNL     1       2.399  -0.573  -0.301  1.00  0.00           H  
HETATM  119  H56 UNL     1       1.389  -1.831   0.436  1.00  0.00           H  
HETATM  120  H57 UNL     1       1.700   2.265   4.262  1.00  0.00           H  
HETATM  121  H58 UNL     1       2.457   1.942   5.843  1.00  0.00           H  
HETATM  122  H59 UNL     1       3.784   3.339   4.249  1.00  0.00           H  
HETATM  123  H60 UNL     1       5.565   2.622   5.067  1.00  0.00           H  
HETATM  124  H61 UNL     1       3.270   2.163   2.233  1.00  0.00           H  
HETATM  125  H62 UNL     1       5.282   3.110   2.198  1.00  0.00           H  
HETATM  126  H63 UNL     1       5.578  -2.984  -0.324  1.00  0.00           H  
HETATM  127  H64 UNL     1       5.533  -5.158   1.830  1.00  0.00           H  
HETATM  128  H65 UNL     1       5.978  -5.273   0.103  1.00  0.00           H  
HETATM  129  H66 UNL     1       3.888  -5.602  -0.268  1.00  0.00           H  
HETATM  130  H67 UNL     1       7.811  -3.435   0.209  1.00  0.00           H  
HETATM  131  H68 UNL     1       7.932  -4.989   1.699  1.00  0.00           H  
HETATM  132  H69 UNL     1       8.649  -1.625   1.515  1.00  0.00           H  
HETATM  133  H70 UNL     1       7.667  -2.868   3.418  1.00  0.00           H  
HETATM  134  H71 UNL     1       5.003   0.200  -1.592  1.00  0.00           H  
HETATM  135  H72 UNL     1       5.418   2.609  -2.223  1.00  0.00           H  
HETATM  136  H73 UNL     1       6.692  -0.266  -3.373  1.00  0.00           H  
HETATM  137  H74 UNL     1       5.581   2.127  -4.265  1.00  0.00           H  
HETATM  138  H75 UNL     1       7.320   2.662  -3.119  1.00  0.00           H  
HETATM  139  H76 UNL     1       8.166   0.460  -4.648  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   62   67
CONECT    3    4
CONECT    4    5   58   68
CONECT    5    6
CONECT    6    7   56   69
CONECT    7    8   50   70
CONECT    8    9
CONECT    9   10   48   71
CONECT   10   11   44   72
CONECT   11   12
CONECT   12   13   41   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   17   22
CONECT   16   78   79   80
CONECT   17   18   41   81
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21   22   39
CONECT   21   86   87   88
CONECT   22   23   89
CONECT   23   24   90   91
CONECT   24   25   25   92
CONECT   25   26   39
CONECT   26   27   33   93
CONECT   27   28   94   95
CONECT   28   29   30   31
CONECT   29   96   97   98
CONECT   30   99  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34   37
CONECT   34   35   35   36
CONECT   36  106
CONECT   37   38  107  108
CONECT   38   39  109  110
CONECT   39   40
CONECT   40  111  112  113
CONECT   41   42   43
CONECT   42  114  115  116
CONECT   43  117  118  119
CONECT   44   45
CONECT   45   46  120  121
CONECT   46   47   48  122
CONECT   47  123
CONECT   48   49  124
CONECT   49  125
CONECT   50   51
CONECT   51   52   54  126
CONECT   52   53  127  128
CONECT   53  129
CONECT   54   55   56  130
CONECT   55  131
CONECT   56   57  132
CONECT   57  133
CONECT   58   59   60  134
CONECT   59  135
CONECT   60   61   62  136
CONECT   61  137
CONECT   62   63  138
CONECT   63  139
END

HMDB0257094
     RDKit          3D
Raddeanin A
139146  0  0  0  0  0  0  0  0999 V2000
    9.9746    0.9807   -2.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082    1.2475   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058    0.0607   -1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971    0.2553   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -0.9062   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -0.8913    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -1.2631    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -0.3485    1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.2376    2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.0779    3.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.6800    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.0856    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.2595    2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -0.5127    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -0.5894    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -2.0413    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    0.2629   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    1.6332   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    1.7878   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    0.5389   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    0.2943   -2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.4723    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -0.1937    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.1327    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643    0.2618   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017    0.2777   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0216    1.4465   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5422    1.3021   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1687    2.5103   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8530    1.3365    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9628    0.0574   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8588   -0.6783   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6326   -0.9060   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9864   -2.0749   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628   -3.0940   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0798   -2.0317    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -1.2448   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -0.2887   -2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670    0.6353   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    2.0840   -1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    0.1787    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    1.4817    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.9080   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.3310    4.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    1.7144    4.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    2.2236    4.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    1.8709    5.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    1.7379    2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    2.1515    2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -2.5684    1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -3.2662    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -4.7314    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -4.9066    0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -3.2328    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234   -4.2312    2.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187   -1.9134    1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159   -1.9449    3.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290    0.8103   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.1101   -1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.7506   -3.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152    1.1814   -3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6475    1.6251   -3.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824    1.4387   -4.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901    1.7885   -3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    0.8858   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    0.0333   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    2.0871   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    1.0177    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346    0.0977    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -1.2740    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -0.1483    3.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.1636    3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -1.1561    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.0220    3.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    1.3554    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.0495    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -1.5313    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -2.4473    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.1115   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -2.6984    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -0.2445   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    2.3032    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    2.1069   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    2.1016    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    2.7040   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    0.5918   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.7225   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    1.0492   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -1.4438   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.7638    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129   -1.0818    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3788   -0.4481    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9908    0.0754    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    2.4338   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0652    1.3479   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2015    2.6648   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5056    3.3662   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2026    2.2633   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7498    2.0107    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1402    0.3856    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4973   -0.6593   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7094    0.3083   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6214   -0.2914   -3.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2871   -1.7014   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9925   -2.5263    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0196   -2.2738   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400    0.3298   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60136  1  0
 61137  1  0
 62138  1  0
 63139  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₇H₇₆O₁₆

Average Molecular Weight

897.109

Monoisotopic Molecular Weight

896.513336367

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)

InChI Key

VQQGPFFHGWNIGX-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
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.89	ALOGPS
logP	2.96	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	223.36 m³·mol⁻¹	ChemAxon
Polarizability	97.57 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	315.88	30932474
DeepCCS	[M+Na]+	289.905	30932474
AllCCS	[M+H]+	297.2	32859911
AllCCS	[M+H-H2O]+	297.4	32859911
AllCCS	[M+NH4]+	297.1	32859911
AllCCS	[M+Na]+	297.1	32859911
AllCCS	[M-H]-	238.4	32859911
AllCCS	[M+Na-2H]-	244.6	32859911
AllCCS	[M+HCOO]-	251.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Raddeanin A	CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(O)C1O	3941.9	Standard polar	33892256
Raddeanin A	CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(O)C1O	5521.0	Standard non polar	33892256
Raddeanin A	CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(O)C1O	6640.9	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

304445

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

343425

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Raddeanin A (HMDB0257094)

MOL for HMDB0257094 (Raddeanin A)

3D MOL for HMDB0257094 (Raddeanin A)

3D SDF for HMDB0257094 (Raddeanin A)

3D-SDF for HMDB0257094 (Raddeanin A)

PDB for HMDB0257094 (Raddeanin A)

3D PDB for HMDB0257094 (Raddeanin A)

SMILES for HMDB0257094 (Raddeanin A)

INCHI for HMDB0257094 (Raddeanin A)

Structure for HMDB0257094 (Raddeanin A)

3D Structure for HMDB0257094 (Raddeanin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized