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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:02:32 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035982

Secondary Accession Numbers

HMDB35982

Metabolite Identification

Common Name

Hebevinoside III

Description

Hebevinoside III 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 III.

Structure

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

  Mrv0541 05061308502D          

 56 61  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
    0.6631   -2.6022    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
   -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
    0.3228   -0.4462    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
    0.8083   -1.7901    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
    2.5544    1.6442    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
    0.1278    2.5220    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
    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
   -1.7145    0.3372    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
   -1.5693    1.1493    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
    1.5843   -1.5098    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
    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
   -2.4904    0.0569    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
   -2.2000    1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.2583    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
   -0.1626    0.8978    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
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  2  0  0  0  0
 22  3  1  0  0  0  0
 22 12  1  0  0  0  0
 23  4  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  2  0  0  0  0
 25 24  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28 18  1  0  0  0  0
 29 20  1  0  0  0  0
 30 14  1  0  0  0  0
 31 22  1  0  0  0  0
 31 28  1  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 26  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40  5  1  0  0  0  0
 40  6  1  0  0  0  0
 40 25  1  0  0  0  0
 40 30  1  0  0  0  0
 41  7  1  0  0  0  0
 41 15  1  0  0  0  0
 41 24  1  0  0  0  0
 41 37  1  0  0  0  0
 42  8  1  0  0  0  0
 42 16  1  0  0  0  0
 42 31  1  0  0  0  0
 43  9  1  0  0  0  0
 43 18  1  0  0  0  0
 43 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 23  2  0  0  0  0
 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 20  1  0  0  0  0
 52 23  1  0  0  0  0
 53 19  1  0  0  0  0
 53 38  1  0  0  0  0
 54 28  1  0  0  0  0
 54 39  1  0  0  0  0
 55 29  1  0  0  0  0
 55 39  1  0  0  0  0
 56 30  1  0  0  0  0
 56 38  1  0  0  0  0
M  END

HMDB0035982
     RDKit          3D
Hebevinoside III
126131  0  0  0  0  0  0  0  0999 V2000
   -7.2356    7.1132   -2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1216    6.4063   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    6.8406   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    5.3706   -2.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    4.6006   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    3.6631   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    2.9084   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    1.6237    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    0.7617    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -0.2976   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.1369   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.6576   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    0.4061    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -0.8741   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    0.4085   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    0.5731   -3.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    0.6360   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0406   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.9093   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -0.2929    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847   -0.0314    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.9289    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    1.5379    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    2.1264    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4004    1.9043   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906    0.6619   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    0.7978    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4412   -0.4787    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6187    1.6414    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1326    1.0672    2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590    1.8556    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9398    2.8845    2.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    0.2980   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    1.2823   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -0.9845   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -1.5480   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -2.9322   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -1.8591    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.2388    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.9220   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -3.1215   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.6424    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -2.0861    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.3336    2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205   -2.2443    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -3.2325    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -4.5922    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790   -5.6230    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621   -5.4739    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -7.0211    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    1.7192    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436    1.5292    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    3.0783    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    3.1421    2.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976    4.1638    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6992    4.2439    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    6.8694   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1439    6.8549   -3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0536    8.2078   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    5.1935   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    3.9488   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020    2.9142   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.2504   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.2224   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -0.7466   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    0.9499   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.7272    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    1.3951    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.1634    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -1.5283   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.3334   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.0860   -3.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.3624   -2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -1.7187   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.6585    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -1.0542    2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728   -0.9982    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377    0.4582    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    1.7114    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.2638    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269    0.3802   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848   -0.1022   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    1.2420   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8137   -0.4642    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1892    2.6216    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    1.3917    3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134    0.9458    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816    3.7203    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298    1.2939   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    0.9665   -3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    2.3113   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -1.5278   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -0.8782   -2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -1.7061   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -2.9975   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -3.0532   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -3.7567   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -1.0959    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -2.7594    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -3.3474    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -1.7743    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -4.0046   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -2.9142   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -3.5695   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -2.3071   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -3.1759    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.4186    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -2.0110    3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56126  1  0
M  END

  Mrv0541 05061308502D          

 56 61  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
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    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
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 41 15  1  0  0  0  0
 41 24  1  0  0  0  0
 41 37  1  0  0  0  0
 42  8  1  0  0  0  0
 42 16  1  0  0  0  0
 42 31  1  0  0  0  0
 43  9  1  0  0  0  0
 43 18  1  0  0  0  0
 43 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 23  2  0  0  0  0
 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 32  1  0  0  0  0
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 50 35  1  0  0  0  0
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 52 23  1  0  0  0  0
 53 19  1  0  0  0  0
 53 38  1  0  0  0  0
 54 28  1  0  0  0  0
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 55 29  1  0  0  0  0
 55 39  1  0  0  0  0
 56 30  1  0  0  0  0
 56 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035982

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,10,12-16,18-20H2,1-9H3

> <INCHI_KEY>
ZSGIZQTTWRMUOQ-UHFFFAOYSA-N

> <FORMULA>
C43H70O13

> <MOLECULAR_WEIGHT>
795.0081

> <EXACT_MASS>
794.481642326

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
87.85087024437598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[9-hydroxy-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>
3.11

> <JCHEM_LOGP>
2.818497272666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461675101523845

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927843599339278

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6145693604988068

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999996

> <JCHEM_REFRACTIVITY>
205.8579

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[9-hydroxy-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

$$$$

HMDB0035982
     RDKit          3D
Hebevinoside III
126131  0  0  0  0  0  0  0  0999 V2000
   -7.2356    7.1132   -2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1216    6.4063   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    6.8406   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    5.3706   -2.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    4.6006   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    3.6631   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    2.9084   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    1.6237    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    0.7617    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -0.2976   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.1369   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.6576   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    0.4061    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -0.8741   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    0.4085   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    0.5731   -3.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    0.6360   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0406   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.9093   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -0.2929    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847   -0.0314    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.9289    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    1.5379    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    2.1264    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4004    1.9043   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906    0.6619   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    0.7978    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4412   -0.4787    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6187    1.6414    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1326    1.0672    2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590    1.8556    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9398    2.8845    2.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    0.2980   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    1.2823   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -0.9845   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -1.5480   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -2.9322   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -1.8591    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.2388    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.9220   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -3.1215   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.6424    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -2.0861    1.2480 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       1.238  -4.857   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      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.603  -0.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.509  -3.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.768   3.069   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       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.929   2.145   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.957  -2.818   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.776   1.892   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      -4.649   0.106   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      -4.107   3.138   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.332  -2.349   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.304   1.676   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   40                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   43                                                            
CONECT   10   11   12                                                       
CONECT   11   10   21                                                       
CONECT   12   10   22                                                       
CONECT   13   14   24                                                       
CONECT   14   13   30                                                       
CONECT   15   16   41                                                       
CONECT   16   15   42                                                       
CONECT   17   25   26                                                       
CONECT   18   28   43                                                       
CONECT   19   27   53                                                       
CONECT   20   29   52                                                       
CONECT   21    1    2   11                                                  
CONECT   22    3   12   31                                                  
CONECT   23    4   44   52                                                  
CONECT   24   13   25   41                                                  
CONECT   25   17   24   40                                                  
CONECT   26   17   37   45                                                  
CONECT   27   19   32   46                                                  
CONECT   28   18   31   54                                                  
CONECT   29   20   33   55                                                  
CONECT   30   14   40   56                                                  
CONECT   31   22   28   42                                                  
CONECT   32   27   35   47                                                  
CONECT   33   29   34   48                                                  
CONECT   34   33   36   49                                                  
CONECT   35   32   38   50                                                  
CONECT   36   34   39   51                                                  
CONECT   37   26   41   43                                                  
CONECT   38   35   53   56                                                  
CONECT   39   36   54   55                                                  
CONECT   40    5    6   25   30                                             
CONECT   41    7   15   24   37                                             
CONECT   42    8   16   31   43                                             
CONECT   43    9   18   37   42                                             
CONECT   44   23                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   20   23                                                       
CONECT   53   19   38                                                       
CONECT   54   28   39                                                       
CONECT   55   29   39                                                       
CONECT   56   30   38                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0035982
HETATM    1  C1  UNL     1      -7.236   7.113  -2.411  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.122   6.406  -1.676  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.846   6.841  -0.535  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.444   5.371  -2.182  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.444   4.601  -1.689  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.748   3.663  -0.585  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.572   2.908  -0.257  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.011   1.624   0.009  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.950   0.762   0.315  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.816  -0.298  -0.518  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.633  -0.137  -1.528  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.535  -0.658  -0.678  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.299   0.406   0.367  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.799  -0.874  -1.320  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.246   0.408  -1.907  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.752   0.573  -3.240  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.680   0.636  -1.988  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.506   0.041  -1.211  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.070  -0.909  -0.189  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.386  -0.293   1.158  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.885  -0.031   1.181  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.299   0.929   0.087  1.00  0.00           C  
HETATM   23  O6  UNL     1       6.403   1.538   0.200  1.00  0.00           O  
HETATM   24  C18 UNL     1       7.464   2.126   0.309  1.00  0.00           C  
HETATM   25  O7  UNL     1       8.400   1.904  -0.729  1.00  0.00           O  
HETATM   26  C19 UNL     1       8.991   0.662  -0.602  1.00  0.00           C  
HETATM   27  C20 UNL     1      10.103   0.798   0.403  1.00  0.00           C  
HETATM   28  O8  UNL     1      10.441  -0.479   0.866  1.00  0.00           O  
HETATM   29  C21 UNL     1       9.619   1.641   1.520  1.00  0.00           C  
HETATM   30  O9  UNL     1      10.133   1.067   2.714  1.00  0.00           O  
HETATM   31  C22 UNL     1       8.159   1.856   1.653  1.00  0.00           C  
HETATM   32  O10 UNL     1       7.940   2.885   2.562  1.00  0.00           O  
HETATM   33  C23 UNL     1       4.993   0.298  -1.287  1.00  0.00           C  
HETATM   34  C24 UNL     1       5.333   1.282  -2.366  1.00  0.00           C  
HETATM   35  C25 UNL     1       5.674  -0.984  -1.543  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.741  -1.548  -0.361  1.00  0.00           C  
HETATM   37  C27 UNL     1       2.060  -2.932  -0.994  1.00  0.00           C  
HETATM   38  C28 UNL     1       1.143  -1.859   0.974  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.302  -2.239   1.051  1.00  0.00           C  
HETATM   40  C30 UNL     1      -1.149  -1.922  -0.115  1.00  0.00           C  
HETATM   41  C31 UNL     1      -1.040  -3.122  -1.055  1.00  0.00           C  
HETATM   42  C32 UNL     1      -2.600  -1.642   0.064  1.00  0.00           C  
HETATM   43  C33 UNL     1      -3.315  -2.086   1.248  1.00  0.00           C  
HETATM   44  C34 UNL     1      -3.185  -1.334   2.529  1.00  0.00           C  
HETATM   45  C35 UNL     1      -4.820  -2.244   1.081  1.00  0.00           C  
HETATM   46  C36 UNL     1      -5.187  -3.232   0.027  1.00  0.00           C  
HETATM   47  C37 UNL     1      -4.657  -4.592   0.244  1.00  0.00           C  
HETATM   48  C38 UNL     1      -5.479  -5.623   0.295  1.00  0.00           C  
HETATM   49  C39 UNL     1      -6.962  -5.474   0.136  1.00  0.00           C  
HETATM   50  C40 UNL     1      -4.966  -7.021   0.516  1.00  0.00           C  
HETATM   51  C41 UNL     1      -5.041   1.719   1.103  1.00  0.00           C  
HETATM   52  O11 UNL     1      -6.344   1.529   0.650  1.00  0.00           O  
HETATM   53  C42 UNL     1      -4.985   3.078   1.761  1.00  0.00           C  
HETATM   54  O12 UNL     1      -5.960   3.142   2.744  1.00  0.00           O  
HETATM   55  C43 UNL     1      -5.298   4.164   0.690  1.00  0.00           C  
HETATM   56  O13 UNL     1      -6.699   4.244   0.671  1.00  0.00           O  
HETATM   57  H1  UNL     1      -8.205   6.869  -1.949  1.00  0.00           H  
HETATM   58  H2  UNL     1      -7.144   6.855  -3.464  1.00  0.00           H  
HETATM   59  H3  UNL     1      -7.054   8.208  -2.241  1.00  0.00           H  
HETATM   60  H4  UNL     1      -3.494   5.193  -1.470  1.00  0.00           H  
HETATM   61  H5  UNL     1      -4.088   3.949  -2.571  1.00  0.00           H  
HETATM   62  H6  UNL     1      -5.502   2.914  -0.988  1.00  0.00           H  
HETATM   63  H7  UNL     1      -4.538   1.250  -0.889  1.00  0.00           H  
HETATM   64  H8  UNL     1      -3.682  -0.222  -1.247  1.00  0.00           H  
HETATM   65  H9  UNL     1      -1.839  -0.747  -2.430  1.00  0.00           H  
HETATM   66  H10 UNL     1      -1.602   0.950  -1.714  1.00  0.00           H  
HETATM   67  H11 UNL     1       0.765   0.727   0.464  1.00  0.00           H  
HETATM   68  H12 UNL     1      -0.792   1.395   0.101  1.00  0.00           H  
HETATM   69  H13 UNL     1      -0.624   0.163   1.371  1.00  0.00           H  
HETATM   70  H14 UNL     1       0.631  -1.528  -2.226  1.00  0.00           H  
HETATM   71  H15 UNL     1       0.806   1.333  -1.420  1.00  0.00           H  
HETATM   72  H16 UNL     1       1.240  -0.086  -3.780  1.00  0.00           H  
HETATM   73  H17 UNL     1       3.029   1.362  -2.757  1.00  0.00           H  
HETATM   74  H18 UNL     1       3.900  -1.719  -0.212  1.00  0.00           H  
HETATM   75  H19 UNL     1       2.915   0.659   1.364  1.00  0.00           H  
HETATM   76  H20 UNL     1       3.293  -1.054   2.000  1.00  0.00           H  
HETATM   77  H21 UNL     1       5.373  -0.998   1.142  1.00  0.00           H  
HETATM   78  H22 UNL     1       5.138   0.458   2.146  1.00  0.00           H  
HETATM   79  H23 UNL     1       4.462   1.711   0.113  1.00  0.00           H  
HETATM   80  H24 UNL     1       7.381   3.264   0.318  1.00  0.00           H  
HETATM   81  H25 UNL     1       9.427   0.380  -1.571  1.00  0.00           H  
HETATM   82  H26 UNL     1       8.285  -0.102  -0.197  1.00  0.00           H  
HETATM   83  H27 UNL     1      11.022   1.242  -0.095  1.00  0.00           H  
HETATM   84  H28 UNL     1      10.814  -0.464   1.780  1.00  0.00           H  
HETATM   85  H29 UNL     1      10.189   2.622   1.461  1.00  0.00           H  
HETATM   86  H30 UNL     1       9.624   1.392   3.500  1.00  0.00           H  
HETATM   87  H31 UNL     1       7.713   0.946   2.112  1.00  0.00           H  
HETATM   88  H32 UNL     1       8.282   3.720   2.124  1.00  0.00           H  
HETATM   89  H33 UNL     1       6.430   1.294  -2.511  1.00  0.00           H  
HETATM   90  H34 UNL     1       4.921   0.966  -3.351  1.00  0.00           H  
HETATM   91  H35 UNL     1       4.992   2.311  -2.136  1.00  0.00           H  
HETATM   92  H36 UNL     1       6.088  -1.528  -0.685  1.00  0.00           H  
HETATM   93  H37 UNL     1       6.515  -0.878  -2.298  1.00  0.00           H  
HETATM   94  H38 UNL     1       4.969  -1.706  -2.047  1.00  0.00           H  
HETATM   95  H39 UNL     1       1.658  -2.997  -2.026  1.00  0.00           H  
HETATM   96  H40 UNL     1       3.170  -3.053  -1.159  1.00  0.00           H  
HETATM   97  H41 UNL     1       1.800  -3.757  -0.336  1.00  0.00           H  
HETATM   98  H42 UNL     1       1.369  -1.096   1.756  1.00  0.00           H  
HETATM   99  H43 UNL     1       1.720  -2.759   1.364  1.00  0.00           H  
HETATM  100  H44 UNL     1      -0.420  -3.347   1.255  1.00  0.00           H  
HETATM  101  H45 UNL     1      -0.715  -1.774   1.974  1.00  0.00           H  
HETATM  102  H46 UNL     1      -0.555  -4.005  -0.553  1.00  0.00           H  
HETATM  103  H47 UNL     1      -0.732  -2.914  -2.060  1.00  0.00           H  
HETATM  104  H48 UNL     1      -2.085  -3.569  -1.218  1.00  0.00           H  
HETATM  105  H49 UNL     1      -3.116  -2.307  -0.737  1.00  0.00           H  
HETATM  106  H50 UNL     1      -3.020  -3.176   1.418  1.00  0.00           H  
HETATM  107  H51 UNL     1      -2.609  -0.419   2.505  1.00  0.00           H  
HETATM  108  H52 UNL     1      -2.702  -2.011   3.272  1.00  0.00           H  
HETATM  109  H53 UNL     1      -4.185  -1.118   3.015  1.00  0.00           H  
HETATM  110  H54 UNL     1      -5.152  -2.711   2.063  1.00  0.00           H  
HETATM  111  H55 UNL     1      -5.318  -1.269   0.965  1.00  0.00           H  
HETATM  112  H56 UNL     1      -4.918  -2.906  -0.992  1.00  0.00           H  
HETATM  113  H57 UNL     1      -6.326  -3.328   0.090  1.00  0.00           H  
HETATM  114  H58 UNL     1      -3.604  -4.784   0.369  1.00  0.00           H  
HETATM  115  H59 UNL     1      -7.462  -6.452   0.149  1.00  0.00           H  
HETATM  116  H60 UNL     1      -7.418  -4.865   0.931  1.00  0.00           H  
HETATM  117  H61 UNL     1      -7.170  -5.047  -0.881  1.00  0.00           H  
HETATM  118  H62 UNL     1      -4.148  -7.159  -0.251  1.00  0.00           H  
HETATM  119  H63 UNL     1      -4.524  -7.145   1.516  1.00  0.00           H  
HETATM  120  H64 UNL     1      -5.733  -7.769   0.254  1.00  0.00           H  
HETATM  121  H65 UNL     1      -4.828   0.944   1.869  1.00  0.00           H  
HETATM  122  H66 UNL     1      -6.726   0.657   0.825  1.00  0.00           H  
HETATM  123  H67 UNL     1      -3.965   3.279   2.120  1.00  0.00           H  
HETATM  124  H68 UNL     1      -6.520   2.305   2.753  1.00  0.00           H  
HETATM  125  H69 UNL     1      -4.843   5.103   1.084  1.00  0.00           H  
HETATM  126  H70 UNL     1      -7.136   3.665   1.316  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   60   61
CONECT    6    7   55   62
CONECT    7    8
CONECT    8    9   51   63
CONECT    9   10
CONECT   10   11   42   64
CONECT   11   12   65   66
CONECT   12   13   14   40
CONECT   13   67   68   69
CONECT   14   15   36   70
CONECT   15   16   17   71
CONECT   16   72
CONECT   17   18   18   73
CONECT   18   19   33
CONECT   19   20   36   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   33   79
CONECT   23   24
CONECT   24   25   31   80
CONECT   25   26
CONECT   26   27   81   82
CONECT   27   28   29   83
CONECT   28   84
CONECT   29   30   31   85
CONECT   30   86
CONECT   31   32   87
CONECT   32   88
CONECT   33   34   35
CONECT   34   89   90   91
CONECT   35   92   93   94
CONECT   36   37   38
CONECT   37   95   96   97
CONECT   38   39   98   99
CONECT   39   40  100  101
CONECT   40   41   42
CONECT   41  102  103  104
CONECT   42   43  105
CONECT   43   44   45  106
CONECT   44  107  108  109
CONECT   45   46  110  111
CONECT   46   47  112  113
CONECT   47   48   48  114
CONECT   48   49   50
CONECT   49  115  116  117
CONECT   50  118  119  120
CONECT   51   52   53  121
CONECT   52  122
CONECT   53   54   55  123
CONECT   54  124
CONECT   55   56  125
CONECT   56  126
END

HMDB0035982
     RDKit          3D
Hebevinoside III
126131  0  0  0  0  0  0  0  0999 V2000
   -7.2356    7.1132   -2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1216    6.4063   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    6.8406   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    5.3706   -2.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    4.6006   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    3.6631   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    2.9084   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    1.6237    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    0.7617    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -0.2976   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.1369   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.6576   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    0.4061    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -0.8741   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    0.4085   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    0.5731   -3.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    0.6360   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0406   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.9093   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -0.2929    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847   -0.0314    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.9289    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    1.5379    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    2.1264    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4004    1.9043   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906    0.6619   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    0.7978    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4412   -0.4787    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6187    1.6414    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1326    1.0672    2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590    1.8556    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9398    2.8845    2.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    0.2980   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    1.2823   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -0.9845   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -1.5480   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -2.9322   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -1.8591    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.2388    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.9220   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -3.1215   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.6424    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -2.0861    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.3336    2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205   -2.2443    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -3.2325    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -4.5922    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790   -5.6230    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621   -5.4739    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -7.0211    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    1.7192    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436    1.5292    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    3.0783    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    3.1421    2.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976    4.1638    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6992    4.2439    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    6.8694   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1439    6.8549   -3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0536    8.2078   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    5.1935   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    3.9488   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020    2.9142   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5241   -7.1454    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331   -7.7686    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    0.9444    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7258    0.6567    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5195    2.3050    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    5.1033    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355    3.6648    1.3159 H   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
(3,4,5-Trihydroxy-6-{[9-hydroxy-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	HMDB

Chemical Formula

C₄₃H₇₀O₁₃

Average Molecular Weight

795.0081

Monoisotopic Molecular Weight

794.481642326

IUPAC Name

(3,4,5-trihydroxy-6-{[9-hydroxy-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

89203-39-4

SMILES

CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,10,12-16,18-20H2,1-9H3

InChI Key

ZSGIZQTTWRMUOQ-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
Cucurbitacin skeleton
Triterpenoid
7-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035982)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035982)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035982)

Source

Endogenous

Endogenous (HMDB: HMDB0035982)

Plant

Plant (HMDB: HMDB0035982)

Animal

Animal (HMDB: HMDB0035982)

Exogenous

Food

Food (HMDB: HMDB0035982)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035982)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035982)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035982)

Lipid metabolism pathway (HMDB: HMDB0035982)

Cellular process

Cell signaling (HMDB: HMDB0035982)

Biochemical process

Lipid transport (HMDB: HMDB0035982)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035982)

Molecular messenger

Signaling molecule (HMDB: HMDB0035982)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035982)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 205 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.06 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.82	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	205.86 m³·mol⁻¹	ChemAxon
Polarizability	87.85 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]-	316.422	30932474
DeepCCS	[M+Na]+	290.939	30932474
AllCCS	[M+H]+	276.4	32859911
AllCCS	[M+H-H2O]+	276.2	32859911
AllCCS	[M+NH4]+	276.6	32859911
AllCCS	[M+Na]+	276.6	32859911
AllCCS	[M-H]-	240.1	32859911
AllCCS	[M+Na-2H]-	246.2	32859911
AllCCS	[M+HCOO]-	253.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hebevinoside III	CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O	3819.4	Standard polar	33892256
Hebevinoside III	CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O	4744.6	Standard non polar	33892256
Hebevinoside III	CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O	5481.1	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 III GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside III GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside III GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside III GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside III GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside III GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hebevinoside III GC-MS (TMS_1_7) - 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 III 10V, Positive-QTOF	splash10-05be-1100497800-2a4e1ed6de46c3c16fb1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 20V, Positive-QTOF	splash10-0a4i-0100944100-cbfe0cb2e7254e0f9f53	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 40V, Positive-QTOF	splash10-0a4i-1110911000-cbb2a3cc0d38b45ecf5f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 10V, Negative-QTOF	splash10-052f-9200143600-82e2a0dd21729692b45d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 20V, Negative-QTOF	splash10-0a4i-9100353100-c55c95cfd36bb36cdb87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 40V, Negative-QTOF	splash10-0a4i-9100610000-c1d01571dd821b259d22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 10V, Negative-QTOF	splash10-0006-0000000900-590be42f3bbabdbe5173	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 20V, Negative-QTOF	splash10-0a4i-8100135900-8f5e4237eb8cb2ab0eae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 40V, Negative-QTOF	splash10-052f-9000003300-ba4f377d150bba70b57e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 10V, Positive-QTOF	splash10-0002-0000654900-35207e29b1d8990162a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 20V, Positive-QTOF	splash10-00di-2100920100-e670584c015db1a24a2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hebevinoside III 40V, Positive-QTOF	splash10-017i-6800900100-225cebdc9cdf0cd24436	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014787

KNApSAcK ID

C00023918

Chemspider ID

26503828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53463009

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.. .
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Showing metabocard for Hebevinoside III (HMDB0035982)

MOL for HMDB0035982 (Hebevinoside III)

3D MOL for HMDB0035982 (Hebevinoside III)

3D SDF for HMDB0035982 (Hebevinoside III)

3D-SDF for HMDB0035982 (Hebevinoside III)

PDB for HMDB0035982 (Hebevinoside III)

3D PDB for HMDB0035982 (Hebevinoside III)

SMILES for HMDB0035982 (Hebevinoside III)

INCHI for HMDB0035982 (Hebevinoside III)

Structure for HMDB0035982 (Hebevinoside III)

3D Structure for HMDB0035982 (Hebevinoside III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra