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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:16:19 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035312

Secondary Accession Numbers

HMDB35312

Metabolite Identification

Common Name

Hebevinoside I

Description

Hebevinoside I belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a significant number of articles have been published on Hebevinoside I.

Structure

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


  Mrv0541 05061308222D          

 57 62  0  0  0  0            999 V2000
   -1.3574    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    1.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -0.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  2  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26 18  2  0  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 32 23  1  0  0  0  0
 32 29  1  0  0  0  0
 33 27  1  0  0  0  0
 34 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 28  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41  5  1  0  0  0  0
 41  6  1  0  0  0  0
 41 26  1  0  0  0  0
 41 31  1  0  0  0  0
 42  7  1  0  0  0  0
 42 16  1  0  0  0  0
 42 25  1  0  0  0  0
 42 38  1  0  0  0  0
 43  8  1  0  0  0  0
 43 17  1  0  0  0  0
 43 32  1  0  0  0  0
 44  9  1  0  0  0  0
 44 19  1  0  0  0  0
 44 38  1  0  0  0  0
 44 43  1  0  0  0  0
 45 24  2  0  0  0  0
 46 27  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 10  1  0  0  0  0
 52 28  1  0  0  0  0
 53 21  1  0  0  0  0
 53 24  1  0  0  0  0
 54 20  1  0  0  0  0
 54 39  1  0  0  0  0
 55 29  1  0  0  0  0
 55 40  1  0  0  0  0
 56 30  1  0  0  0  0
 56 40  1  0  0  0  0
 57 31  1  0  0  0  0
 57 39  1  0  0  0  0
M  END

HMDB0035312
     RDKit          3D
Hebevinoside I
129134  0  0  0  0  0  0  0  0999 V2000
    1.6835    2.7169    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.4090    3.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    1.3116    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.6789    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.4847    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.8952   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    0.6365   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    1.0991   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.1417   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    0.6856   -0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341   -0.1080   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889    0.4934   -2.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.5539   -3.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823   -1.5250   -3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760   -2.7634   -2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -0.9101   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8387    0.1802   -2.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439   -0.4421   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779    0.6901   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -0.0875    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -1.5663    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    0.5249    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    0.3750   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.1153   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.1356   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.5396   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    1.5501    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.9188    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    1.1512    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038    1.4342   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.8579   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    2.7395   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894    3.7740   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    4.2825    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    5.5538    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    6.5389   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    6.0634    2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -0.3345    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -1.1557   -0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -2.2199    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541   -2.3428    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971   -3.5685    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2187   -3.4545    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453   -4.5076    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875   -5.7738    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6508   -6.6689    2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9541   -6.2770    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -4.5735   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -4.3829   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -4.2486   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -3.4261   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -3.5141   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -3.3399   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -0.6919    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    0.5811    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    0.4482    2.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    0.4733    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    3.3820    3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    2.7574    4.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    3.0908    3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599    2.3740    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    0.3982    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    2.0178   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.4134   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    1.1592   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    1.1894   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    2.0689   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -0.8103   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540   -1.0492   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070   -0.1559   -4.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326   -1.1305   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3559   -1.7377   -3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662   -2.9295   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6863   -1.6411   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881    0.1917   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6899   -1.2908   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268    1.4809   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -2.1824   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702   -1.9240    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -1.8609    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.5875    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    0.4819    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364    0.0062    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -1.3377   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -1.7606    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -1.4676   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    0.5141   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.0642   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    2.5855   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    0.8931   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    3.7134    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    3.0595    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    3.2250    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    1.6106    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    0.7060   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435    1.7067    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318    0.3319    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195    0.1893   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    3.2921   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    2.5431   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0022    3.5725   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    4.7166   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    3.6656    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    6.6089   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    6.2337   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    7.5362    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750    5.4526    3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57129  1  0
M  END


  Mrv0541 05061308222D          

 57 62  0  0  0  0            999 V2000
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   -3.5568   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 31  1  0  0  0  0
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 43 32  1  0  0  0  0
 44  9  1  0  0  0  0
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 44 43  1  0  0  0  0
 45 24  2  0  0  0  0
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 47 33  1  0  0  0  0
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 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 10  1  0  0  0  0
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 56 40  1  0  0  0  0
 57 31  1  0  0  0  0
 57 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035312

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3

> <INCHI_KEY>
PEVRNEDRRNBORS-UHFFFAOYSA-N

> <FORMULA>
C44H72O13

> <MOLECULAR_WEIGHT>
809.0347

> <EXACT_MASS>
808.49729239

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
89.72972509528009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.461623776333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46167510152381

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927843599339184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580626108707

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
210.60909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035312
     RDKit          3D
Hebevinoside I
129134  0  0  0  0  0  0  0  0999 V2000
    1.6835    2.7169    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.4090    3.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    1.3116    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.6789    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.4847    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.8952   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    0.6365   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    1.0991   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.1417   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    0.6856   -0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341   -0.1080   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889    0.4934   -2.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.5539   -3.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823   -1.5250   -3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760   -2.7634   -2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -0.9101   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8387    0.1802   -2.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439   -0.4421   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779    0.6901   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -0.0875    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -1.5663    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    0.5249    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    0.3750   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.1153   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.1356   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.5396   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    1.5501    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.9188    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    1.1512    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038    1.4342   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.8579   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    2.7395   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894    3.7740   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    4.2825    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    5.5538    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.534  12.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.640  10.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.639  -3.449   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.299   0.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.649   0.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.368  -1.933   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.304   1.676   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.546  -0.940   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.603  -0.833   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.145   2.199   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.920  -1.410   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.929   2.145   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   41                                                            
CONECT    6   41                                                            
CONECT    7   42                                                            
CONECT    8   43                                                            
CONECT    9   44                                                            
CONECT   10   52                                                            
CONECT   11   12   13                                                       
CONECT   12   11   22                                                       
CONECT   13   11   23                                                       
CONECT   14   15   25                                                       
CONECT   15   14   31                                                       
CONECT   16   17   42                                                       
CONECT   17   16   43                                                       
CONECT   18   26   28                                                       
CONECT   19   29   44                                                       
CONECT   20   27   54                                                       
CONECT   21   30   53                                                       
CONECT   22    1    2   12                                                  
CONECT   23    3   13   32                                                  
CONECT   24    4   45   53                                                  
CONECT   25   14   26   42                                                  
CONECT   26   18   25   41                                                  
CONECT   27   20   33   46                                                  
CONECT   28   18   38   52                                                  
CONECT   29   19   32   55                                                  
CONECT   30   21   34   56                                                  
CONECT   31   15   41   57                                                  
CONECT   32   23   29   43                                                  
CONECT   33   27   36   47                                                  
CONECT   34   30   35   48                                                  
CONECT   35   34   37   49                                                  
CONECT   36   33   39   50                                                  
CONECT   37   35   40   51                                                  
CONECT   38   28   42   44                                                  
CONECT   39   36   54   57                                                  
CONECT   40   37   55   56                                                  
CONECT   41    5    6   26   31                                             
CONECT   42    7   16   25   38                                             
CONECT   43    8   17   32   44                                             
CONECT   44    9   19   38   43                                             
CONECT   45   24                                                            
CONECT   46   27                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   37                                                            
CONECT   52   10   28                                                       
CONECT   53   21   24                                                       
CONECT   54   20   39                                                       
CONECT   55   29   40                                                       
CONECT   56   30   40                                                       
CONECT   57   31   39                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0035312
HETATM    1  C1  UNL     1       1.684   2.717   3.596  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.580   1.409   3.173  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.727   1.312   1.823  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.115   0.679   1.733  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.570   0.485   0.512  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.683   0.895  -0.557  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.245   0.636  -1.888  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.691   1.099  -1.840  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.519   0.142  -0.998  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.800   0.686  -0.990  1.00  0.00           O  
HETATM   11  C9  UNL     1       7.734  -0.108  -1.641  1.00  0.00           C  
HETATM   12  O3  UNL     1       8.189   0.493  -2.824  1.00  0.00           O  
HETATM   13  C10 UNL     1       8.539  -0.554  -3.711  1.00  0.00           C  
HETATM   14  C11 UNL     1       9.482  -1.525  -3.031  1.00  0.00           C  
HETATM   15  O4  UNL     1       8.876  -2.763  -2.766  1.00  0.00           O  
HETATM   16  C12 UNL     1      10.034  -0.910  -1.763  1.00  0.00           C  
HETATM   17  O5  UNL     1      10.839   0.180  -2.138  1.00  0.00           O  
HETATM   18  C13 UNL     1       8.944  -0.442  -0.818  1.00  0.00           C  
HETATM   19  O6  UNL     1       9.378   0.690  -0.117  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.922  -0.088   0.355  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.856  -1.566   0.645  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.881   0.525   1.386  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.246   0.375  -0.368  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.338  -1.115  -0.750  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.440   1.136  -1.365  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.918   1.540  -1.044  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.415   1.550   0.356  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.295   2.919   0.978  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.880   1.151   0.496  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.804   1.434  -0.593  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.168   0.858  -0.062  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.168   2.739  -1.106  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.889   3.774  -0.332  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.350   4.282   0.922  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.003   5.554   1.042  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.130   6.539  -0.066  1.00  0.00           C  
HETATM   37  C31 UNL     1      -3.458   6.063   2.356  1.00  0.00           C  
HETATM   38  C32 UNL     1      -2.774  -0.334   0.716  1.00  0.00           C  
HETATM   39  O7  UNL     1      -3.361  -1.156  -0.225  1.00  0.00           O  
HETATM   40  C33 UNL     1      -4.008  -2.220   0.371  1.00  0.00           C  
HETATM   41  O8  UNL     1      -5.354  -2.343   0.065  1.00  0.00           O  
HETATM   42  C34 UNL     1      -5.797  -3.569   0.640  1.00  0.00           C  
HETATM   43  C35 UNL     1      -7.219  -3.454   1.054  1.00  0.00           C  
HETATM   44  O9  UNL     1      -7.745  -4.508   1.721  1.00  0.00           O  
HETATM   45  C36 UNL     1      -8.087  -5.774   1.488  1.00  0.00           C  
HETATM   46  C37 UNL     1      -8.651  -6.669   2.553  1.00  0.00           C  
HETATM   47  O10 UNL     1      -7.954  -6.277   0.365  1.00  0.00           O  
HETATM   48  C38 UNL     1      -5.577  -4.573  -0.458  1.00  0.00           C  
HETATM   49  O11 UNL     1      -6.540  -4.383  -1.453  1.00  0.00           O  
HETATM   50  C39 UNL     1      -4.188  -4.249  -1.053  1.00  0.00           C  
HETATM   51  O12 UNL     1      -4.421  -3.426  -2.150  1.00  0.00           O  
HETATM   52  C40 UNL     1      -3.322  -3.514  -0.048  1.00  0.00           C  
HETATM   53  O13 UNL     1      -2.090  -3.340  -0.614  1.00  0.00           O  
HETATM   54  C41 UNL     1      -1.265  -0.692   0.569  1.00  0.00           C  
HETATM   55  C42 UNL     1      -0.672   0.581   1.243  1.00  0.00           C  
HETATM   56  C43 UNL     1      -1.158   0.448   2.624  1.00  0.00           C  
HETATM   57  C44 UNL     1       0.803   0.473   1.057  1.00  0.00           C  
HETATM   58  H1  UNL     1       0.922   3.382   3.162  1.00  0.00           H  
HETATM   59  H2  UNL     1       1.546   2.757   4.701  1.00  0.00           H  
HETATM   60  H3  UNL     1       2.709   3.091   3.350  1.00  0.00           H  
HETATM   61  H4  UNL     1       1.860   2.374   1.440  1.00  0.00           H  
HETATM   62  H5  UNL     1       3.711   0.398   2.579  1.00  0.00           H  
HETATM   63  H6  UNL     1       2.561   2.018  -0.474  1.00  0.00           H  
HETATM   64  H7  UNL     1       3.328  -0.413  -2.224  1.00  0.00           H  
HETATM   65  H8  UNL     1       2.716   1.159  -2.720  1.00  0.00           H  
HETATM   66  H9  UNL     1       5.141   1.189  -2.836  1.00  0.00           H  
HETATM   67  H10 UNL     1       4.721   2.069  -1.297  1.00  0.00           H  
HETATM   68  H11 UNL     1       5.580  -0.810  -1.565  1.00  0.00           H  
HETATM   69  H12 UNL     1       7.254  -1.049  -1.971  1.00  0.00           H  
HETATM   70  H13 UNL     1       9.007  -0.156  -4.616  1.00  0.00           H  
HETATM   71  H14 UNL     1       7.633  -1.130  -3.998  1.00  0.00           H  
HETATM   72  H15 UNL     1      10.356  -1.738  -3.679  1.00  0.00           H  
HETATM   73  H16 UNL     1       8.866  -2.929  -1.778  1.00  0.00           H  
HETATM   74  H17 UNL     1      10.686  -1.641  -1.258  1.00  0.00           H  
HETATM   75  H18 UNL     1      10.988   0.192  -3.117  1.00  0.00           H  
HETATM   76  H19 UNL     1       8.690  -1.291  -0.151  1.00  0.00           H  
HETATM   77  H20 UNL     1       9.027   1.481  -0.635  1.00  0.00           H  
HETATM   78  H21 UNL     1       4.818  -2.182  -0.302  1.00  0.00           H  
HETATM   79  H22 UNL     1       5.770  -1.924   1.181  1.00  0.00           H  
HETATM   80  H23 UNL     1       3.953  -1.861   1.211  1.00  0.00           H  
HETATM   81  H24 UNL     1       5.645   1.587   1.574  1.00  0.00           H  
HETATM   82  H25 UNL     1       6.932   0.482   1.057  1.00  0.00           H  
HETATM   83  H26 UNL     1       5.736   0.006   2.380  1.00  0.00           H  
HETATM   84  H27 UNL     1       0.869  -1.338  -1.706  1.00  0.00           H  
HETATM   85  H28 UNL     1       0.972  -1.761   0.105  1.00  0.00           H  
HETATM   86  H29 UNL     1       2.390  -1.468  -0.830  1.00  0.00           H  
HETATM   87  H30 UNL     1       0.491   0.514  -2.318  1.00  0.00           H  
HETATM   88  H31 UNL     1       0.985   2.064  -1.733  1.00  0.00           H  
HETATM   89  H32 UNL     1      -1.137   2.586  -1.430  1.00  0.00           H  
HETATM   90  H33 UNL     1      -1.613   0.893  -1.621  1.00  0.00           H  
HETATM   91  H34 UNL     1      -1.679   3.713   0.258  1.00  0.00           H  
HETATM   92  H35 UNL     1      -1.927   3.059   1.874  1.00  0.00           H  
HETATM   93  H36 UNL     1      -0.248   3.225   1.137  1.00  0.00           H  
HETATM   94  H37 UNL     1      -3.336   1.611   1.412  1.00  0.00           H  
HETATM   95  H38 UNL     1      -3.586   0.706  -1.435  1.00  0.00           H  
HETATM   96  H39 UNL     1      -5.844   1.707   0.228  1.00  0.00           H  
HETATM   97  H40 UNL     1      -5.032   0.332   0.896  1.00  0.00           H  
HETATM   98  H41 UNL     1      -5.619   0.189  -0.783  1.00  0.00           H  
HETATM   99  H42 UNL     1      -3.352   3.292  -1.647  1.00  0.00           H  
HETATM  100  H43 UNL     1      -4.892   2.543  -1.987  1.00  0.00           H  
HETATM  101  H44 UNL     1      -6.002   3.572  -0.261  1.00  0.00           H  
HETATM  102  H45 UNL     1      -4.941   4.717  -1.014  1.00  0.00           H  
HETATM  103  H46 UNL     1      -4.230   3.666   1.795  1.00  0.00           H  
HETATM  104  H47 UNL     1      -5.204   6.609  -0.334  1.00  0.00           H  
HETATM  105  H48 UNL     1      -3.586   6.234  -0.977  1.00  0.00           H  
HETATM  106  H49 UNL     1      -3.768   7.536   0.240  1.00  0.00           H  
HETATM  107  H50 UNL     1      -3.875   5.453   3.194  1.00  0.00           H  
HETATM  108  H51 UNL     1      -3.782   7.092   2.547  1.00  0.00           H  
HETATM  109  H52 UNL     1      -2.353   6.046   2.350  1.00  0.00           H  
HETATM  110  H53 UNL     1      -3.030  -0.617   1.761  1.00  0.00           H  
HETATM  111  H54 UNL     1      -3.922  -2.160   1.484  1.00  0.00           H  
HETATM  112  H55 UNL     1      -5.130  -3.753   1.506  1.00  0.00           H  
HETATM  113  H56 UNL     1      -7.820  -3.311   0.097  1.00  0.00           H  
HETATM  114  H57 UNL     1      -7.386  -2.517   1.672  1.00  0.00           H  
HETATM  115  H58 UNL     1      -9.732  -6.736   2.364  1.00  0.00           H  
HETATM  116  H59 UNL     1      -8.205  -7.671   2.518  1.00  0.00           H  
HETATM  117  H60 UNL     1      -8.533  -6.188   3.552  1.00  0.00           H  
HETATM  118  H61 UNL     1      -5.514  -5.593  -0.098  1.00  0.00           H  
HETATM  119  H62 UNL     1      -6.688  -5.200  -1.978  1.00  0.00           H  
HETATM  120  H63 UNL     1      -3.727  -5.178  -1.370  1.00  0.00           H  
HETATM  121  H64 UNL     1      -4.943  -3.925  -2.809  1.00  0.00           H  
HETATM  122  H65 UNL     1      -3.266  -4.160   0.847  1.00  0.00           H  
HETATM  123  H66 UNL     1      -2.153  -2.899  -1.490  1.00  0.00           H  
HETATM  124  H67 UNL     1      -1.124  -1.561   1.196  1.00  0.00           H  
HETATM  125  H68 UNL     1      -1.084  -0.737  -0.481  1.00  0.00           H  
HETATM  126  H69 UNL     1      -1.320  -0.629   2.957  1.00  0.00           H  
HETATM  127  H70 UNL     1      -2.169   0.892   2.801  1.00  0.00           H  
HETATM  128  H71 UNL     1      -0.559   0.853   3.447  1.00  0.00           H  
HETATM  129  H72 UNL     1       1.004  -0.578   1.503  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3
CONECT    3    4   57   61
CONECT    4    5    5   62
CONECT    5    6   20
CONECT    6    7   23   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   20   68
CONECT   10   11
CONECT   11   12   18   69
CONECT   12   13
CONECT   13   14   70   71
CONECT   14   15   16   72
CONECT   15   73
CONECT   16   17   18   74
CONECT   17   75
CONECT   18   19   76
CONECT   19   77
CONECT   20   21   22
CONECT   21   78   79   80
CONECT   22   81   82   83
CONECT   23   24   25   57
CONECT   24   84   85   86
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   29   55
CONECT   28   91   92   93
CONECT   29   30   38   94
CONECT   30   31   32   95
CONECT   31   96   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35   35  103
CONECT   35   36   37
CONECT   36  104  105  106
CONECT   37  107  108  109
CONECT   38   39   54  110
CONECT   39   40
CONECT   40   41   52  111
CONECT   41   42
CONECT   42   43   48  112
CONECT   43   44  113  114
CONECT   44   45
CONECT   45   46   47   47
CONECT   46  115  116  117
CONECT   48   49   50  118
CONECT   49  119
CONECT   50   51   52  120
CONECT   51  121
CONECT   52   53  122
CONECT   53  123
CONECT   54   55  124  125
CONECT   55   56   57
CONECT   56  126  127  128
CONECT   57  129
END

HMDB0035312
     RDKit          3D
Hebevinoside I
129134  0  0  0  0  0  0  0  0999 V2000
    1.6835    2.7169    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.4090    3.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    1.3116    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.6789    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.4847    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.8952   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    0.6365   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    1.0991   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.1417   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    0.6856   -0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341   -0.1080   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889    0.4934   -2.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.5539   -3.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823   -1.5250   -3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760   -2.7634   -2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -0.9101   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8387    0.1802   -2.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439   -0.4421   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779    0.6901   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -0.0875    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -1.5663    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    0.5249    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    0.3750   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.1153   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.1356   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.5396   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    1.5501    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.9188    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    1.1512    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038    1.4342   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.8579   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    2.7395   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894    3.7740   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    4.2825    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    5.5538    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    6.5389   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    6.0634    2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -0.3345    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -1.1557   -0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -2.2199    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541   -2.3428    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971   -3.5685    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2187   -3.4545    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453   -4.5076    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875   -5.7738    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6508   -6.6689    2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9541   -6.2770    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -4.5735   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -4.3829   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2647   -0.6919    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    0.5811    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    0.4482    2.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    0.4733    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-beta-D-xylopyranoside-16-O-(6-O-acetyl)-beta-D-glucopyranoside	HMDB
GM(m)	HMDB
GMM	HMDB
(3,4,5-Trihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₄₄H₇₂O₁₃

Average Molecular Weight

809.0347

Monoisotopic Molecular Weight

808.49729239

IUPAC Name

(3,4,5-trihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetate

Traditional Name

CAS Registry Number

87396-30-3

SMILES

COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3

InChI Key

PEVRNEDRRNBORS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpenoid
Cucurbitacin skeleton
14-alpha-methylsteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0035312)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035312)

Cellular substructure

Membrane (HMDB: HMDB0035312)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035312)

Source

Endogenous

Plant

Plant (HMDB: HMDB0035312)

Endogenous (HMDB: HMDB0035312)

Animal

Animal (HMDB: HMDB0035312)

Exogenous

Food

Food (HMDB: HMDB0035312)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035312)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035312)

Cellular process

Cell signaling (HMDB: HMDB0035312)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035312)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035312)

Nutrient

Nutrient (HMDB: HMDB0035312)

Molecular messenger

Signaling molecule (HMDB: HMDB0035312)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035312)

Emulsifier (HMDB: HMDB0035312)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.69	ALOGPS
logP	3.46	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	210.61 m³·mol⁻¹	ChemAxon
Polarizability	89.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	314.331	30932474
DeepCCS	[M+Na]+	288.741	30932474
AllCCS	[M+H]+	282.5	32859911
AllCCS	[M+H-H2O]+	282.2	32859911
AllCCS	[M+NH4]+	282.7	32859911
AllCCS	[M+Na]+	282.8	32859911
AllCCS	[M-H]-	241.1	32859911
AllCCS	[M+Na-2H]-	247.4	32859911
AllCCS	[M+HCOO]-	254.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hebevinoside I	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O	3889.7	Standard polar	33892256
Hebevinoside I	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O	4688.4	Standard non polar	33892256
Hebevinoside I	COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O	5438.2	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 - Hebevinoside I GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside I GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside I GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside I GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside I GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside I GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	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 - Hebevinoside I 10V, Positive-QTOF	splash10-0a4i-1100459510-fd32fc04b295a8dff133	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 20V, Positive-QTOF	splash10-05fr-0100914000-0ff0ab6d3e404eeb352c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 40V, Positive-QTOF	splash10-00dl-1110901000-927f360c0504df0570af	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 10V, Negative-QTOF	splash10-0a4i-9100024320-d522152982576694ad54	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 20V, Negative-QTOF	splash10-0a4i-9100224100-a47e995d8714bf74bcc4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 40V, Negative-QTOF	splash10-0a4l-9100421000-52b9a965b41048b754eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 10V, Positive-QTOF	splash10-0udi-0000906000-f127d3f9f8f5a7f19daa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 20V, Positive-QTOF	splash10-052r-1000911000-e2cc1df1d994fdd32a58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 40V, Positive-QTOF	splash10-052o-8200900000-6fec4ee14ff3f46ecb3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 10V, Negative-QTOF	splash10-0a4i-1200001790-36ed3a98b4f47a21beab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 20V, Negative-QTOF	splash10-0a6r-8200009310-38808e5dd2ab5086002f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside I 40V, Negative-QTOF	splash10-0a4l-9000001300-56a6579f3537f51dbb2d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

Not Available

KNApSAcK ID

C00023916

Chemspider ID

139923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159085

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 Hebevinoside I (HMDB0035312)

MOL for HMDB0035312 (Hebevinoside I)

3D MOL for HMDB0035312 (Hebevinoside I)

3D SDF for HMDB0035312 (Hebevinoside I)

3D-SDF for HMDB0035312 (Hebevinoside I)

PDB for HMDB0035312 (Hebevinoside I)

3D PDB for HMDB0035312 (Hebevinoside I)

SMILES for HMDB0035312 (Hebevinoside I)

INCHI for HMDB0035312 (Hebevinoside I)

Structure for HMDB0035312 (Hebevinoside I)

3D Structure for HMDB0035312 (Hebevinoside I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra