Hmdb loader

Showing metabocard for Hoduloside I (HMDB0039075)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:25:53 UTC
Update Date2022-03-07 02:56:03 UTC
HMDB IDHMDB0039075
Secondary Accession Numbers
  • HMDB39075
Metabolite Identification
Common NameHoduloside I
DescriptionHoduloside I belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Hoduloside I.
Structure
Data?1563863308
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039075 (Hoduloside I)


  Mrv0541 02011304052D          

 68 75  0  0  0  0            999 V2000
   -3.9286  -10.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430  -11.6482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9286  -12.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141  -11.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141  -10.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4996  -10.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996  -12.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852  -11.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852  -10.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7852   -9.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -9.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707  -10.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0707   -9.5857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0707   -7.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -9.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3562   -8.3482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3582   -7.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -8.3482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7872   -7.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -9.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -8.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119  -12.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161  -12.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -9.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -9.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -8.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -8.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005  -10.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275  -11.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306  -11.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187  -10.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425  -10.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865  -12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009  -12.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5009  -13.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7865  -13.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0720  -13.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0720  -12.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3575  -12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865  -14.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154  -13.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154  -12.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9299  -12.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120  -11.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245  -12.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3495  -12.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7620  -11.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3495  -10.6734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5245  -10.6734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1120   -9.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -9.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870  -11.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620  -12.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120  -12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245  -13.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720  -14.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720  -15.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3575  -16.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6430  -15.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6430  -14.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3575  -14.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3575  -13.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286  -14.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285  -16.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575  -17.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864  -16.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 11 14  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 19 52  1  6  0  0  0
 21 22  1  0  0  0  0
 20 22  2  0  0  0  0
  3 41  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 14 27  1  1  0  0  0
 16 28  1  1  0  0  0
 17 28  1  1  0  0  0
 22 29  1  0  0  0  0
 30 13  1  0  0  0  0
 13 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 39 64  1  6  0  0  0
 38 42  1  1  0  0  0
 37 43  1  6  0  0  0
 36 44  1  1  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  1  0  0  0
 48 55  1  6  0  0  0
 47 56  1  1  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  1  0  0  0
 62 65  1  6  0  0  0
 61 66  1  6  0  0  0
 60 67  1  1  0  0  0
 59 68  1  6  0  0  0
M  END
Download

3D MOL for HMDB0039075 (Hoduloside I)

HMDB0039075
     RDKit          3D
Hoduloside I
145152  0  0  0  0  0  0  0  0999 V2000
    8.0475   -0.6582   -3.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -0.0356   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8853   -0.6653   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    1.0102   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722    1.7800   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6255    1.7693    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.3705    0.2760 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6459   -0.3669    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -0.3809   -0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    0.0367   -0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8026   -1.0144   -0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1319   -0.6939    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.5283    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.5257    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -2.0103    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4521   -3.4927    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -1.3755    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -1.5541    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -1.0299    0.5165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4300   -1.5868    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -0.7694    0.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0519   -1.0742    2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3339   -1.5622    2.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6883   -2.0614    3.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -0.9945    4.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543   -2.6637    0.9645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4949   -3.4378    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3960   -1.8927   -0.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0951   -2.7970   -1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -0.7081   -0.3269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0855    0.5020   -0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8673    1.4117   -1.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2990    2.5461   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9918    2.6635    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5222    3.8562    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4956    2.8491    0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2215    1.7140    0.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6414    3.1822   -1.1423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8712    4.2881   -1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1681    1.9596   -1.9067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9356    2.4128   -3.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -1.4346   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -2.7353   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -0.3801   -1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -1.4222   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -1.8609   -2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -2.3394   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -2.1580   -0.9713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4152   -3.4801   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -1.1804   -1.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993    0.1002   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.4456   -2.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -0.6963   -3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.8223   -4.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -1.7821   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    1.4260    0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477    2.4541    1.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1722    2.1452    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0401    2.9972    1.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4638    2.5892    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    2.7027   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9158    2.7849    2.9497 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1859    3.9250    3.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.2980    3.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4520    0.9095    3.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5196    2.8825    2.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4275    4.2709    2.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -1.7399   -2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0473   -0.6426   -3.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.2505   -3.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2036   -1.7040   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8726   -0.1321   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039   -0.8286    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423    1.4059   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    2.8615   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    2.4072    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    2.2324   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -0.0732    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4646    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -0.1685    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    0.9411   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -1.9460    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.3719    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -0.7587    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -2.5023    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -0.9558    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -0.4276   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -4.0696   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -3.7726    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -3.7298    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -1.8810    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -0.2797    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.9810    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -2.6122    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.0714    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627    0.2480    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0346   -0.7730    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030   -2.8880    3.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7532   -2.3934    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3791   -1.0250    4.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4235   -3.2446    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1708   -3.0711    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4694   -1.6476   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3714   -2.4770   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451   -0.7671   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443    1.1514   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9114    1.7351    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8736    4.7969    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    3.8632    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0789    3.8080    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8912    3.7013    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9410    1.5483   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6887    3.3803   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2749    5.0827   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9832    1.2255   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3984    3.2636   -3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -3.5966   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -2.6634   -2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -3.0515   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -0.8374   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    0.1795   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    0.4306   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.3152   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -2.6526   -2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.0459   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -3.4335   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.8770   -3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -3.4712   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -4.2794   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -3.8321    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.0441   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    0.9196   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -2.0631   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.7020   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    3.3613    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    4.0627    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1230    3.3699    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7041    1.5691    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6604    2.6931   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6246    1.9719    3.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547    4.1228    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.5533    4.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9728    0.5327    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    2.4695    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.5403    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 19 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  6
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
  5 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 59 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 10  7  1  0
 50 11  1  0
 66 57  1  0
 48 14  1  0
 55 50  1  0
 45 15  1  0
 30 21  1  0
 40 32  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  3 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  5 75  1  6
  6 76  1  0
  6 77  1  0
  8 78  1  0
  8 79  1  0
  8 80  1  0
 10 81  1  6
 11 82  1  1
 12 83  1  0
 12 84  1  0
 13 85  1  0
 13 86  1  0
 14 87  1  0
 16 88  1  0
 16 89  1  0
 16 90  1  0
 17 91  1  0
 17 92  1  0
 18 93  1  0
 18 94  1  0
 19 95  1  1
 21 96  1  1
 23 97  1  6
 24 98  1  0
 24 99  1  0
 25100  1  0
 26101  1  6
 27102  1  0
 28103  1  6
 29104  1  0
 30105  1  6
 32106  1  6
 34107  1  1
 35108  1  0
 35109  1  0
 35110  1  0
 36111  1  1
 37112  1  0
 38113  1  1
 39114  1  0
 40115  1  6
 41116  1  0
 43117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 44122  1  0
 45123  1  0
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
 49128  1  0
 49129  1  0
 49130  1  0
 51131  1  0
 51132  1  0
 55133  1  0
 55134  1  0
 57135  1  6
 59136  1  1
 60137  1  0
 60138  1  0
 61139  1  0
 62140  1  1
 63141  1  0
 64142  1  1
 65143  1  0
 66144  1  1
 67145  1  0
M  END
Download

3D SDF for HMDB0039075 (Hoduloside I)


  Mrv0541 02011304052D          

 68 75  0  0  0  0            999 V2000
   -3.9286  -10.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430  -11.6482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9286  -12.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141  -11.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141  -10.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4996  -10.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996  -12.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852  -11.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852  -10.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7852   -9.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -9.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707  -10.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0707   -9.5857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0707   -7.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -9.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3562   -8.3482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3582   -7.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -8.3482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7872   -7.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -9.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -8.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119  -12.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161  -12.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -9.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -9.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -8.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -8.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005  -10.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275  -11.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306  -11.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187  -10.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425  -10.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865  -12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009  -12.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5009  -13.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7865  -13.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0720  -13.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0720  -12.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3575  -12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865  -14.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154  -13.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154  -12.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9299  -12.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120  -11.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245  -12.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3495  -12.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7620  -11.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3495  -10.6734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5245  -10.6734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1120   -9.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -9.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870  -11.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620  -12.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120  -12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245  -13.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720  -14.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720  -15.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3575  -16.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6430  -15.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6430  -14.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3575  -14.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3575  -13.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286  -14.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285  -16.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575  -17.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864  -16.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 11 14  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 19 52  1  6  0  0  0
 21 22  1  0  0  0  0
 20 22  2  0  0  0  0
  3 41  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 14 27  1  1  0  0  0
 16 28  1  1  0  0  0
 17 28  1  1  0  0  0
 22 29  1  0  0  0  0
 30 13  1  0  0  0  0
 13 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 39 64  1  6  0  0  0
 38 42  1  1  0  0  0
 37 43  1  6  0  0  0
 36 44  1  1  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  1  0  0  0
 48 55  1  6  0  0  0
 47 56  1  1  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  1  0  0  0
 62 65  1  6  0  0  0
 61 66  1  6  0  0  0
 60 67  1  1  0  0  0
 59 68  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0039075

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O19/c1-21(2)15-23(62-42-38(59)35(56)32(53)25(18-49)63-42)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(51)60-20-48)65-43-39(36(57)33(54)26(19-50)64-43)66-41-37(58)34(55)31(52)22(3)61-41/h15,22-29,31-43,49-50,52-59H,9-14,16-20H2,1-8H3/t22-,23-,24+,25+,26+,27?,28?,29-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,45-,46+,47-,48-/m0/s1

> <INCHI_KEY>
DPMKYRJUMRDZSZ-FIWJQJQPSA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.1215

> <EXACT_MASS>
958.513730314

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
102.09439409515473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'S,3S,4'bR,7'S,10'aR)-7'-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-2'-[(2S,3S)-3-methyl-3-[(2R)-4-methyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]oxiran-2-yl]-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.04303419833333383

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.32017609471151

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.852303336008855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536

> <JCHEM_POLAR_SURFACE_AREA>
296.51

> <JCHEM_REFRACTIVITY>
232.46540000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'S,3S,4'bR,7'S,10'aR)-7'-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-2'-[(2S,3S)-3-methyl-3-[(2R)-4-methyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]oxiran-2-yl]-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039075 (Hoduloside I)

HMDB0039075
     RDKit          3D
Hoduloside I
145152  0  0  0  0  0  0  0  0999 V2000
    8.0475   -0.6582   -3.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -0.0356   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8853   -0.6653   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    1.0102   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722    1.7800   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6255    1.7693    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.3705    0.2760 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6459   -0.3669    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -0.3809   -0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    0.0367   -0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8026   -1.0144   -0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1319   -0.6939    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.5283    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.5257    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -2.0103    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4521   -3.4927    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -1.3755    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -1.5541    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -1.0299    0.5165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4300   -1.5868    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -0.7694    0.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0519   -1.0742    2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3339   -1.5622    2.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6883   -2.0614    3.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -0.9945    4.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543   -2.6637    0.9645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4949   -3.4378    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3960   -1.8927   -0.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0951   -2.7970   -1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -0.7081   -0.3269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0855    0.5020   -0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8673    1.4117   -1.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2990    2.5461   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9918    2.6635    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5222    3.8562    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4956    2.8491    0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2215    1.7140    0.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6414    3.1822   -1.1423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8712    4.2881   -1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1681    1.9596   -1.9067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9356    2.4128   -3.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -1.4346   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -2.7353   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -0.3801   -1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -1.4222   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -1.8609   -2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -2.3394   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -2.1580   -0.9713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4152   -3.4801   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -1.1804   -1.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993    0.1002   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.4456   -2.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -0.6963   -3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.8223   -4.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -1.7821   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    1.4260    0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477    2.4541    1.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1722    2.1452    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0401    2.9972    1.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4638    2.5892    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    2.7027   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9158    2.7849    2.9497 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1859    3.9250    3.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.2980    3.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4520    0.9095    3.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5196    2.8825    2.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4275    4.2709    2.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -1.7399   -2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0473   -0.6426   -3.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.2505   -3.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2036   -1.7040   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8726   -0.1321   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039   -0.8286    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423    1.4059   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    2.8615   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    2.4072    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    2.2324   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -0.0732    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4646    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -0.1685    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    0.9411   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -1.9460    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.3719    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -0.7587    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -2.5023    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -0.9558    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -0.4276   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -4.0696   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -3.7726    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -3.7298    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -1.8810    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -0.2797    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.9810    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -2.6122    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.0714    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627    0.2480    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0346   -0.7730    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030   -2.8880    3.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7532   -2.3934    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3791   -1.0250    4.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4235   -3.2446    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1708   -3.0711    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4694   -1.6476   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3714   -2.4770   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451   -0.7671   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443    1.1514   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9114    1.7351    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8736    4.7969    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    3.8632    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0789    3.8080    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8912    3.7013    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9410    1.5483   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6887    3.3803   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2749    5.0827   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9832    1.2255   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3984    3.2636   -3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -3.5966   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -2.6634   -2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -3.0515   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -0.8374   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    0.1795   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    0.4306   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.3152   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -2.6526   -2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.0459   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -3.4335   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.8770   -3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -3.4712   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -4.2794   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -3.8321    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.0441   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    0.9196   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -2.0631   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.7020   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    3.3613    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    4.0627    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1230    3.3699    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7041    1.5691    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6604    2.6931   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6246    1.9719    3.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547    4.1228    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.5533    4.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9728    0.5327    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    2.4695    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.5403    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 19 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  6
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
  5 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 59 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 10  7  1  0
 50 11  1  0
 66 57  1  0
 48 14  1  0
 55 50  1  0
 45 15  1  0
 30 21  1  0
 40 32  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  3 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  5 75  1  6
  6 76  1  0
  6 77  1  0
  8 78  1  0
  8 79  1  0
  8 80  1  0
 10 81  1  6
 11 82  1  1
 12 83  1  0
 12 84  1  0
 13 85  1  0
 13 86  1  0
 14 87  1  0
 16 88  1  0
 16 89  1  0
 16 90  1  0
 17 91  1  0
 17 92  1  0
 18 93  1  0
 18 94  1  0
 19 95  1  1
 21 96  1  1
 23 97  1  6
 24 98  1  0
 24 99  1  0
 25100  1  0
 26101  1  6
 27102  1  0
 28103  1  6
 29104  1  0
 30105  1  6
 32106  1  6
 34107  1  1
 35108  1  0
 35109  1  0
 35110  1  0
 36111  1  1
 37112  1  0
 38113  1  1
 39114  1  0
 40115  1  6
 41116  1  0
 43117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 44122  1  0
 45123  1  0
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
 49128  1  0
 49129  1  0
 49130  1  0
 51131  1  0
 51132  1  0
 55133  1  0
 55134  1  0
 57135  1  6
 59136  1  1
 60137  1  0
 60138  1  0
 61139  1  0
 62140  1  1
 63141  1  0
 64142  1  1
 65143  1  0
 66144  1  1
 67145  1  0
M  END
Download

PDB for HMDB0039075 (Hoduloside I)

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0      -7.333 -19.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.667 -20.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.667 -21.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.333 -22.513   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.000 -21.743   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.000 -20.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.666 -19.433   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.666 -22.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.332 -21.743   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.332 -20.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.332 -17.123   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.666 -17.893   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.999 -19.433   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.999 -17.893   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.999 -14.813   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.665 -17.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.665 -15.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.669 -14.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.002 -15.583   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.336 -14.813   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.670 -17.123   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.670 -15.583   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.422 -23.602   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.563 -23.847   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.000 -18.663   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.332 -18.663   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -1.999 -16.353   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0       0.669 -16.353   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.003 -14.813   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.561 -18.881   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.918 -20.971   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.430 -21.370   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.408 -20.078   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.946 -19.998   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -12.668 -22.513   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -14.002 -23.283   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.002 -24.823   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.668 -25.593   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.334 -24.823   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.334 -23.283   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.001 -22.513   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.668 -27.133   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -15.335 -25.593   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -15.335 -22.513   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -16.669 -23.283   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.076 -21.257   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.846 -22.591   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.386 -22.591   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.156 -21.257   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.386 -19.924   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.846 -19.924   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.076 -18.590   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.156 -18.590   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.696 -21.257   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.156 -23.925   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.076 -23.925   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.846 -25.258   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -11.334 -27.903   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -11.334 -29.443   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.001 -30.213   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.667 -29.443   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.667 -27.903   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.001 -27.133   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -10.001 -25.593   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -7.333 -27.133   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -7.333 -30.213   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -10.001 -31.753   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -12.668 -30.213   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   25                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   26                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   30   31                                             
CONECT   14   13   16   11   27                                             
CONECT   15   17                                                            
CONECT   16   14   17   28                                                  
CONECT   17   15   18   16   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   52                                                  
CONECT   20   19   22                                                       
CONECT   21   22                                                            
CONECT   22   21   20   29                                                  
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26   10                                                            
CONECT   27   14                                                            
CONECT   28   16   17                                                       
CONECT   29   22                                                            
CONECT   30   13   33                                                       
CONECT   31   13   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   30   34                                                  
CONECT   34   33                                                            
CONECT   35   36   40                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   64                                                  
CONECT   40   39   35   41                                                  
CONECT   41    3   40                                                       
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44   36   45                                                       
CONECT   45   44                                                            
CONECT   46   47   51                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   19   51                                                       
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47   57                                                       
CONECT   57   56                                                            
CONECT   58   59   63                                                       
CONECT   59   58   60   68                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   65                                                  
CONECT   63   62   58   64                                                  
CONECT   64   39   63                                                       
CONECT   65   62                                                            
CONECT   66   61                                                            
CONECT   67   60                                                            
CONECT   68   59                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END
Download

3D PDB for HMDB0039075 (Hoduloside I)

COMPND    HMDB0039075
HETATM    1  C1  UNL     1       8.047  -0.658  -3.106  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.026  -0.036  -1.729  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.885  -0.665  -0.707  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.256   1.010  -1.535  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.072   1.780  -0.288  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.625   1.769   0.056  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.029   0.371   0.276  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.646  -0.367   1.418  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.028  -0.381  -0.952  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.825   0.037  -0.443  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.803  -1.014  -0.103  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.132  -0.694   1.173  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.883  -1.528   1.442  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.065  -1.526   0.211  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.365  -2.010   0.373  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.452  -3.493   0.532  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.951  -1.376   1.608  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.439  -1.554   1.724  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.192  -1.030   0.517  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.430  -1.587   0.597  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.497  -0.769   0.833  1.00  0.00           C  
HETATM   22  O3  UNL     1      -7.052  -1.074   2.033  1.00  0.00           O  
HETATM   23  C20 UNL     1      -8.334  -1.562   2.006  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.688  -2.061   3.370  1.00  0.00           C  
HETATM   25  O4  UNL     1      -8.596  -0.994   4.266  1.00  0.00           O  
HETATM   26  C22 UNL     1      -8.354  -2.664   0.965  1.00  0.00           C  
HETATM   27  O5  UNL     1      -9.495  -3.438   1.065  1.00  0.00           O  
HETATM   28  C23 UNL     1      -8.396  -1.893  -0.371  1.00  0.00           C  
HETATM   29  O6  UNL     1      -8.095  -2.797  -1.386  1.00  0.00           O  
HETATM   30  C24 UNL     1      -7.479  -0.708  -0.327  1.00  0.00           C  
HETATM   31  O7  UNL     1      -8.085   0.502  -0.328  1.00  0.00           O  
HETATM   32  C25 UNL     1      -7.867   1.412  -1.291  1.00  0.00           C  
HETATM   33  O8  UNL     1      -7.299   2.546  -0.653  1.00  0.00           O  
HETATM   34  C26 UNL     1      -7.992   2.663   0.574  1.00  0.00           C  
HETATM   35  C27 UNL     1      -7.522   3.856   1.354  1.00  0.00           C  
HETATM   36  C28 UNL     1      -9.496   2.849   0.332  1.00  0.00           C  
HETATM   37  O9  UNL     1     -10.221   1.714   0.600  1.00  0.00           O  
HETATM   38  C29 UNL     1      -9.641   3.182  -1.142  1.00  0.00           C  
HETATM   39  O10 UNL     1      -8.871   4.288  -1.502  1.00  0.00           O  
HETATM   40  C30 UNL     1      -9.168   1.960  -1.907  1.00  0.00           C  
HETATM   41  O11 UNL     1      -8.936   2.413  -3.225  1.00  0.00           O  
HETATM   42  C31 UNL     1      -3.562  -1.435  -0.791  1.00  0.00           C  
HETATM   43  C32 UNL     1      -4.195  -2.735  -1.211  1.00  0.00           C  
HETATM   44  C33 UNL     1      -4.013  -0.380  -1.811  1.00  0.00           C  
HETATM   45  C34 UNL     1      -2.078  -1.422  -0.792  1.00  0.00           C  
HETATM   46  C35 UNL     1      -1.524  -1.861  -2.122  1.00  0.00           C  
HETATM   47  C36 UNL     1      -0.141  -2.339  -2.153  1.00  0.00           C  
HETATM   48  C37 UNL     1       0.745  -2.158  -0.971  1.00  0.00           C  
HETATM   49  C38 UNL     1       1.415  -3.480  -0.666  1.00  0.00           C  
HETATM   50  C39 UNL     1       1.895  -1.180  -1.298  1.00  0.00           C  
HETATM   51  C40 UNL     1       1.399   0.100  -1.841  1.00  0.00           C  
HETATM   52  O12 UNL     1       2.243   0.446  -2.913  1.00  0.00           O  
HETATM   53  C41 UNL     1       2.804  -0.696  -3.410  1.00  0.00           C  
HETATM   54  O13 UNL     1       3.331  -0.822  -4.545  1.00  0.00           O  
HETATM   55  C42 UNL     1       2.707  -1.782  -2.418  1.00  0.00           C  
HETATM   56  O14 UNL     1       7.965   1.426   0.674  1.00  0.00           O  
HETATM   57  C43 UNL     1       8.848   2.454   1.009  1.00  0.00           C  
HETATM   58  O15 UNL     1      10.172   2.145   0.838  1.00  0.00           O  
HETATM   59  C44 UNL     1      11.040   2.997   1.475  1.00  0.00           C  
HETATM   60  C45 UNL     1      12.464   2.589   1.070  1.00  0.00           C  
HETATM   61  O16 UNL     1      12.575   2.703  -0.319  1.00  0.00           O  
HETATM   62  C46 UNL     1      10.916   2.785   2.950  1.00  0.00           C  
HETATM   63  O17 UNL     1      11.186   3.925   3.707  1.00  0.00           O  
HETATM   64  C47 UNL     1       9.532   2.298   3.361  1.00  0.00           C  
HETATM   65  O18 UNL     1       9.452   0.910   3.279  1.00  0.00           O  
HETATM   66  C48 UNL     1       8.520   2.882   2.423  1.00  0.00           C  
HETATM   67  O19 UNL     1       8.428   4.271   2.540  1.00  0.00           O  
HETATM   68  H1  UNL     1       7.782  -1.740  -2.925  1.00  0.00           H  
HETATM   69  H2  UNL     1       9.047  -0.643  -3.540  1.00  0.00           H  
HETATM   70  H3  UNL     1       7.243  -0.250  -3.718  1.00  0.00           H  
HETATM   71  H4  UNL     1       9.204  -1.704  -1.032  1.00  0.00           H  
HETATM   72  H5  UNL     1       9.873  -0.132  -0.605  1.00  0.00           H  
HETATM   73  H6  UNL     1       8.404  -0.829   0.267  1.00  0.00           H  
HETATM   74  H7  UNL     1       6.642   1.406  -2.387  1.00  0.00           H  
HETATM   75  H8  UNL     1       7.275   2.861  -0.596  1.00  0.00           H  
HETATM   76  H9  UNL     1       5.349   2.407   0.920  1.00  0.00           H  
HETATM   77  H10 UNL     1       5.089   2.232  -0.819  1.00  0.00           H  
HETATM   78  H11 UNL     1       6.680  -0.073   1.654  1.00  0.00           H  
HETATM   79  H12 UNL     1       5.666  -1.465   1.282  1.00  0.00           H  
HETATM   80  H13 UNL     1       5.017  -0.169   2.337  1.00  0.00           H  
HETATM   81  H14 UNL     1       3.329   0.941  -0.945  1.00  0.00           H  
HETATM   82  H15 UNL     1       3.406  -1.946   0.079  1.00  0.00           H  
HETATM   83  H16 UNL     1       1.778   0.372   1.122  1.00  0.00           H  
HETATM   84  H17 UNL     1       2.837  -0.759   2.008  1.00  0.00           H  
HETATM   85  H18 UNL     1       1.113  -2.502   1.862  1.00  0.00           H  
HETATM   86  H19 UNL     1       0.334  -0.956   2.233  1.00  0.00           H  
HETATM   87  H20 UNL     1      -0.040  -0.428  -0.070  1.00  0.00           H  
HETATM   88  H21 UNL     1      -1.156  -4.070  -0.337  1.00  0.00           H  
HETATM   89  H22 UNL     1      -2.458  -3.773   0.831  1.00  0.00           H  
HETATM   90  H23 UNL     1      -0.807  -3.730   1.432  1.00  0.00           H  
HETATM   91  H24 UNL     1      -1.499  -1.881   2.489  1.00  0.00           H  
HETATM   92  H25 UNL     1      -1.680  -0.280   1.640  1.00  0.00           H  
HETATM   93  H26 UNL     1      -3.760  -0.981   2.619  1.00  0.00           H  
HETATM   94  H27 UNL     1      -3.667  -2.612   1.947  1.00  0.00           H  
HETATM   95  H28 UNL     1      -4.143   0.071   0.621  1.00  0.00           H  
HETATM   96  H29 UNL     1      -6.063   0.248   0.946  1.00  0.00           H  
HETATM   97  H30 UNL     1      -9.035  -0.773   1.671  1.00  0.00           H  
HETATM   98  H31 UNL     1      -8.003  -2.888   3.659  1.00  0.00           H  
HETATM   99  H32 UNL     1      -9.753  -2.393   3.339  1.00  0.00           H  
HETATM  100  H33 UNL     1      -9.379  -1.025   4.885  1.00  0.00           H  
HETATM  101  H34 UNL     1      -7.423  -3.245   0.987  1.00  0.00           H  
HETATM  102  H35 UNL     1     -10.171  -3.071   0.441  1.00  0.00           H  
HETATM  103  H36 UNL     1      -9.469  -1.648  -0.489  1.00  0.00           H  
HETATM  104  H37 UNL     1      -8.371  -2.477  -2.286  1.00  0.00           H  
HETATM  105  H38 UNL     1      -6.845  -0.767  -1.232  1.00  0.00           H  
HETATM  106  H39 UNL     1      -7.144   1.151  -2.081  1.00  0.00           H  
HETATM  107  H40 UNL     1      -7.911   1.735   1.174  1.00  0.00           H  
HETATM  108  H41 UNL     1      -7.874   4.797   0.886  1.00  0.00           H  
HETATM  109  H42 UNL     1      -6.431   3.863   1.540  1.00  0.00           H  
HETATM  110  H43 UNL     1      -8.079   3.808   2.338  1.00  0.00           H  
HETATM  111  H44 UNL     1      -9.891   3.701   0.897  1.00  0.00           H  
HETATM  112  H45 UNL     1     -10.941   1.548  -0.090  1.00  0.00           H  
HETATM  113  H46 UNL     1     -10.689   3.380  -1.419  1.00  0.00           H  
HETATM  114  H47 UNL     1      -9.275   5.083  -1.061  1.00  0.00           H  
HETATM  115  H48 UNL     1      -9.983   1.226  -1.849  1.00  0.00           H  
HETATM  116  H49 UNL     1      -9.398   3.264  -3.416  1.00  0.00           H  
HETATM  117  H50 UNL     1      -3.540  -3.597  -1.277  1.00  0.00           H  
HETATM  118  H51 UNL     1      -4.696  -2.663  -2.222  1.00  0.00           H  
HETATM  119  H52 UNL     1      -5.041  -3.051  -0.529  1.00  0.00           H  
HETATM  120  H53 UNL     1      -4.548  -0.837  -2.668  1.00  0.00           H  
HETATM  121  H54 UNL     1      -3.162   0.180  -2.249  1.00  0.00           H  
HETATM  122  H55 UNL     1      -4.623   0.431  -1.314  1.00  0.00           H  
HETATM  123  H56 UNL     1      -1.808  -0.315  -0.741  1.00  0.00           H  
HETATM  124  H57 UNL     1      -2.241  -2.653  -2.500  1.00  0.00           H  
HETATM  125  H58 UNL     1      -1.672  -1.046  -2.893  1.00  0.00           H  
HETATM  126  H59 UNL     1      -0.153  -3.433  -2.464  1.00  0.00           H  
HETATM  127  H60 UNL     1       0.402  -1.877  -3.035  1.00  0.00           H  
HETATM  128  H61 UNL     1       2.522  -3.471  -0.895  1.00  0.00           H  
HETATM  129  H62 UNL     1       1.063  -4.279  -1.392  1.00  0.00           H  
HETATM  130  H63 UNL     1       1.317  -3.832   0.354  1.00  0.00           H  
HETATM  131  H64 UNL     1       0.380   0.044  -2.285  1.00  0.00           H  
HETATM  132  H65 UNL     1       1.306   0.920  -1.073  1.00  0.00           H  
HETATM  133  H66 UNL     1       3.735  -2.063  -2.122  1.00  0.00           H  
HETATM  134  H67 UNL     1       2.256  -2.702  -2.844  1.00  0.00           H  
HETATM  135  H68 UNL     1       8.627   3.361   0.377  1.00  0.00           H  
HETATM  136  H69 UNL     1      10.931   4.063   1.179  1.00  0.00           H  
HETATM  137  H70 UNL     1      13.123   3.370   1.508  1.00  0.00           H  
HETATM  138  H71 UNL     1      12.704   1.569   1.400  1.00  0.00           H  
HETATM  139  H72 UNL     1      11.660   2.693  -0.744  1.00  0.00           H  
HETATM  140  H73 UNL     1      11.625   1.972   3.245  1.00  0.00           H  
HETATM  141  H74 UNL     1      12.155   4.123   3.577  1.00  0.00           H  
HETATM  142  H75 UNL     1       9.327   2.553   4.423  1.00  0.00           H  
HETATM  143  H76 UNL     1       9.973   0.533   2.536  1.00  0.00           H  
HETATM  144  H77 UNL     1       7.533   2.469   2.727  1.00  0.00           H  
HETATM  145  H78 UNL     1       7.590   4.540   2.082  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4    4
CONECT    3   71   72   73
CONECT    4    5   74
CONECT    5    6   56   75
CONECT    6    7   76   77
CONECT    7    8    9   10
CONECT    8   78   79   80
CONECT    9   10
CONECT   10   11   81
CONECT   11   12   50   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   48   87
CONECT   15   16   17   45
CONECT   16   88   89   90
CONECT   17   18   91   92
CONECT   18   19   93   94
CONECT   19   20   42   95
CONECT   20   21
CONECT   21   22   30   96
CONECT   22   23
CONECT   23   24   26   97
CONECT   24   25   98   99
CONECT   25  100
CONECT   26   27   28  101
CONECT   27  102
CONECT   28   29   30  103
CONECT   29  104
CONECT   30   31  105
CONECT   31   32
CONECT   32   33   40  106
CONECT   33   34
CONECT   34   35   36  107
CONECT   35  108  109  110
CONECT   36   37   38  111
CONECT   37  112
CONECT   38   39   40  113
CONECT   39  114
CONECT   40   41  115
CONECT   41  116
CONECT   42   43   44   45
CONECT   43  117  118  119
CONECT   44  120  121  122
CONECT   45   46  123
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48   49   50
CONECT   49  128  129  130
CONECT   50   51   55
CONECT   51   52  131  132
CONECT   52   53
CONECT   53   54   54   55
CONECT   55  133  134
CONECT   56   57
CONECT   57   58   66  135
CONECT   58   59
CONECT   59   60   62  136
CONECT   60   61  137  138
CONECT   61  139
CONECT   62   63   64  140
CONECT   63  141
CONECT   64   65   66  142
CONECT   65  143
CONECT   66   67  144
CONECT   67  145
END
Download

SMILES for HMDB0039075 (Hoduloside I)

[H][C@@]1(CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C
Download

INCHI for HMDB0039075 (Hoduloside I)

InChI=1S/C48H78O19/c1-21(2)15-23(62-42-38(59)35(56)32(53)25(18-49)63-42)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(51)60-20-48)65-43-39(36(57)33(54)26(19-50)64-43)66-41-37(58)34(55)31(52)22(3)61-41/h15,22-29,31-43,49-50,52-59H,9-14,16-20H2,1-8H3/t22-,23-,24+,25+,26+,27?,28?,29-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,45-,46+,47-,48-/m0/s1
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC48H78O19
Average Molecular Weight959.1215
Monoisotopic Molecular Weight958.513730314
IUPAC Name(2'S,3S,4'bR,7'S,10'aR)-7'-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-2'-[(2S,3S)-3-methyl-3-[(2R)-4-methyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]oxiran-2-yl]-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one
Traditional Name(2'S,3S,4'bR,7'S,10'aR)-7'-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-2'-[(2S,3S)-3-methyl-3-[(2R)-4-methyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]oxiran-2-yl]-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C
InChI Identifier
InChI=1S/C48H78O19/c1-21(2)15-23(62-42-38(59)35(56)32(53)25(18-49)63-42)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(51)60-20-48)65-43-39(36(57)33(54)26(19-50)64-43)66-41-37(58)34(55)31(52)22(3)61-41/h15,22-29,31-43,49-50,52-59H,9-14,16-20H2,1-8H3/t22-,23-,24+,25+,26+,27?,28?,29-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,45-,46+,47-,48-/m0/s1
InChI KeyDPMKYRJUMRDZSZ-FIWJQJQPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpene lactone
  • Diterpenoid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Phenanthrene
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Lactone
  • Monocarboxylic acid or derivatives
  • Polyol
  • Carboxylic acid derivative
  • Dialkyl ether
  • Acetal
  • Oxacycle
  • Oxirane
  • Ether
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point184 - 186 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP0.58ALOGPS
logP0.043ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area296.51 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity232.47 m³·mol⁻¹ChemAxon
Polarizability102.09 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-324.88830932474
DeepCCS[M+Na]+298.56930932474
AllCCS[M+H]+296.932859911
AllCCS[M+H-H2O]+297.132859911
AllCCS[M+NH4]+296.632859911
AllCCS[M+Na]+296.632859911
AllCCS[M-H]-258.332859911
AllCCS[M+Na-2H]-264.932859911
AllCCS[M+HCOO]-272.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.49 minutes32390414
Predicted by Siyang on May 30, 202214.8093 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.58 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid200.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3619.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid141.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid197.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid175.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid472.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid655.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)509.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1021.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid575.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1445.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid419.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate250.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA287.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 10V, Positive-QTOFsplash10-0f7n-0210209715-b5d66973125fda8a1b7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 20V, Positive-QTOFsplash10-0f72-1301519300-65fb5f093fe08eb224742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 40V, Positive-QTOFsplash10-000j-3701829301-9b6e1600132ee57c543a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 10V, Negative-QTOFsplash10-06rj-3862006928-06dc70faa2b9a716e49a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 20V, Negative-QTOFsplash10-03dj-1900107412-b0bebf396b6050f411fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 40V, Negative-QTOFsplash10-01ot-6900307000-123a0894478f13a4cb592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 10V, Negative-QTOFsplash10-0a4i-0000000039-8db23ab15ab1fe0a5b8a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 20V, Negative-QTOFsplash10-0a4j-8200102597-a758cbb8136c1716bc762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 40V, Negative-QTOFsplash10-052g-9000002260-7d5c4cdefcd98237651b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 10V, Positive-QTOFsplash10-0a4i-0000104209-c4955dd4bbdae399cdaa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 20V, Positive-QTOFsplash10-0r10-0901813215-2bd2d65a1b099d2ddd212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside I 40V, Positive-QTOFsplash10-052b-3901200461-a309da40230a1320bf002021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018575
KNApSAcK IDNot Available
Chemspider ID35014739
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752536
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.