Hmdb loader

Showing metabocard for Licoricesaponin A3 (HMDB0038451)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:46:10 UTC
Update Date2022-03-07 02:55:46 UTC
HMDB IDHMDB0038451
Secondary Accession Numbers
  • HMDB38451
Metabolite Identification
Common NameLicoricesaponin A3
DescriptionLicoricesaponin A3 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Licoricesaponin A3.
Structure
Data?1563863199
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038451 (Licoricesaponin A3)


  Mrv0541 05061310282D          

 69 76  0  0  0  0            999 V2000
    0.4452    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8325   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077   -1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965   -0.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2595    2.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    2.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140   -0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 21  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41 35  1  0  0  0  0
 43  1  1  0  0  0  0
 43  2  1  0  0  0  0
 43 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44  3  1  0  0  0  0
 44 12  1  0  0  0  0
 44 14  1  0  0  0  0
 44 20  1  0  0  0  0
 45  4  1  0  0  0  0
 45 13  1  0  0  0  0
 45 17  1  0  0  0  0
 45 42  1  0  0  0  0
 46  5  1  0  0  0  0
 46 10  1  0  0  0  0
 46 23  1  0  0  0  0
 46 36  1  0  0  0  0
 47  6  1  0  0  0  0
 47 15  1  0  0  0  0
 47 19  1  0  0  0  0
 48  7  1  0  0  0  0
 48 11  1  0  0  0  0
 48 36  1  0  0  0  0
 48 47  1  0  0  0  0
 49 18  1  0  0  0  0
 50 21  2  0  0  0  0
 51 25  1  0  0  0  0
 52 26  1  0  0  0  0
 53 27  1  0  0  0  0
 54 28  1  0  0  0  0
 55 29  1  0  0  0  0
 56 30  1  0  0  0  0
 57 31  1  0  0  0  0
 58 32  1  0  0  0  0
 59 37  2  0  0  0  0
 60 37  1  0  0  0  0
 61 38  2  0  0  0  0
 62 38  1  0  0  0  0
 63 42  2  0  0  0  0
 64 22  1  0  0  0  0
 64 39  1  0  0  0  0
 65 24  1  0  0  0  0
 65 41  1  0  0  0  0
 66 33  1  0  0  0  0
 66 40  1  0  0  0  0
 67 34  1  0  0  0  0
 67 41  1  0  0  0  0
 68 35  1  0  0  0  0
 68 40  1  0  0  0  0
 69 39  1  0  0  0  0
 69 42  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038451 (Licoricesaponin A3)

HMDB0038451
     RDKit          3D
Licoricesaponin A3
141148  0  0  0  0  0  0  0  0999 V2000
    5.4912   -2.4359   -3.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564   -1.2018   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6775   -1.6490   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971   -1.0372   -1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   -2.6514   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056   -2.9891    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -2.8609    1.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3465   -2.6740    2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -1.2029    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -0.4716    3.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798   -3.5580    2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3990   -2.7983    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066   -4.7689    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019   -5.6622    2.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649   -4.4075    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427   -4.5935   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679   -0.1110   -3.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    1.1082   -3.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    1.5213   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    1.7431   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    2.8797   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    2.8324   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    2.1912   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    2.9623    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    0.7779   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.2777   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.0128   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -0.8178   -1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.3267   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.6207    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    2.5144    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.3843    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    0.2323    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    1.4881    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    1.2393    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    1.2269    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    2.4031    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7562    2.6923    2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5170    3.9416    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1597    4.4168    2.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    4.6634    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7021    1.5939    2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6736    1.5077    1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241    0.2151    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0715    0.2569    3.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3081    0.0741    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6362   -1.1082    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1104   -1.9033   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6529   -3.0511    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -3.8284    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474   -4.9629    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6140   -5.1157    1.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -5.9357    2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -4.4369    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6379   -4.9385   -0.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -3.2406   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   -3.6560   -1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151   -2.3064   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -1.2672   -1.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    2.6879   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    3.8795    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908    2.9490   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    2.3424   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    3.4628   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    3.6054   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    2.2694   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.7975   -2.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.4725   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -0.9172   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714   -2.5000   -3.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.3444   -2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -2.1891   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701   -2.3106    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473   -2.8740    3.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9770   -0.8387    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6110   -1.0497    3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274   -0.1449    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -3.9577    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9879   -3.3633    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179   -5.2812    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1137   -5.1763    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833   -5.0593    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548   -3.7352   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    0.1509   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -0.4140   -4.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    1.9474   -3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    0.9275   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    1.7478   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952    2.7154   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617    0.9705   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    3.4959   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    3.4237   -2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    2.2495   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    3.8609   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566    3.0085    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    4.0318   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.6655    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -1.2609   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    1.3559    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    2.1692    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    2.3055    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    3.5687    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    0.4520    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -0.5497    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -0.1208   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -0.5819    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    1.6167    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    1.3614    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386    2.8245    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9216    4.2227   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2270    1.7884    3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    0.8736    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8206   -0.5137    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176    1.1219    3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    0.1985    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9669   -1.4166   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676   -3.2917    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365   -5.6282    3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -5.1685    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   -5.2174   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -2.7975    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153   -3.4899   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6869   -2.8895   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1915   -0.6722   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    4.2339    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    4.7548    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    3.6972    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    3.4588   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    1.9911   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    3.6657   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.5341   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    3.3378   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    4.4717   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    4.2270   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    4.1956   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    1.5163   -2.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    1.0012   -2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    2.6915   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    0.4453    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -1.6629   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.2327   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 38 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 50 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 34 60  1  0
 60 61  1  0
 60 62  1  0
 60 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 25 68  1  0
 68 69  1  0
 69  2  1  0
 15  6  1  0
 68 19  1  0
 66 23  1  0
 66 29  1  0
 63 30  1  0
 46 36  1  0
 58 48  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  6 73  1  0
  8 74  1  0
  9 75  1  0
  9 76  1  0
 10 77  1  0
 11 78  1  0
 12 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 20 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 22 93  1  0
 22 94  1  0
 24 95  1  0
 24 96  1  0
 24 97  1  0
 26 98  1  0
 29 99  1  0
 31100  1  0
 31101  1  0
 31102  1  0
 32103  1  0
 32104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
 36108  1  0
 38109  1  0
 41110  1  0
 42111  1  0
 43112  1  0
 44113  1  0
 45114  1  0
 46115  1  0
 48116  1  0
 50117  1  0
 53118  1  0
 54119  1  0
 55120  1  0
 56121  1  0
 57122  1  0
 58123  1  0
 59124  1  0
 61125  1  0
 61126  1  0
 61127  1  0
 62128  1  0
 62129  1  0
 62130  1  0
 63131  1  0
 64132  1  0
 64133  1  0
 65134  1  0
 65135  1  0
 67136  1  0
 67137  1  0
 67138  1  0
 68139  1  0
 69140  1  0
 69141  1  0
M  END
Download

3D SDF for HMDB0038451 (Licoricesaponin A3)


  Mrv0541 05061310282D          

 69 76  0  0  0  0            999 V2000
    0.4452    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8325   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077   -1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965   -0.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2595    2.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    2.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140   -0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 21  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41 35  1  0  0  0  0
 43  1  1  0  0  0  0
 43  2  1  0  0  0  0
 43 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44  3  1  0  0  0  0
 44 12  1  0  0  0  0
 44 14  1  0  0  0  0
 44 20  1  0  0  0  0
 45  4  1  0  0  0  0
 45 13  1  0  0  0  0
 45 17  1  0  0  0  0
 45 42  1  0  0  0  0
 46  5  1  0  0  0  0
 46 10  1  0  0  0  0
 46 23  1  0  0  0  0
 46 36  1  0  0  0  0
 47  6  1  0  0  0  0
 47 15  1  0  0  0  0
 47 19  1  0  0  0  0
 48  7  1  0  0  0  0
 48 11  1  0  0  0  0
 48 36  1  0  0  0  0
 48 47  1  0  0  0  0
 49 18  1  0  0  0  0
 50 21  2  0  0  0  0
 51 25  1  0  0  0  0
 52 26  1  0  0  0  0
 53 27  1  0  0  0  0
 54 28  1  0  0  0  0
 55 29  1  0  0  0  0
 56 30  1  0  0  0  0
 57 31  1  0  0  0  0
 58 32  1  0  0  0  0
 59 37  2  0  0  0  0
 60 37  1  0  0  0  0
 61 38  2  0  0  0  0
 62 38  1  0  0  0  0
 63 42  2  0  0  0  0
 64 22  1  0  0  0  0
 64 39  1  0  0  0  0
 65 24  1  0  0  0  0
 65 41  1  0  0  0  0
 66 33  1  0  0  0  0
 66 40  1  0  0  0  0
 67 34  1  0  0  0  0
 67 41  1  0  0  0  0
 68 35  1  0  0  0  0
 68 40  1  0  0  0  0
 69 39  1  0  0  0  0
 69 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038451

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62)

> <INCHI_KEY>
HJFOOTRGDAPZMV-UHFFFAOYSA-N

> <FORMULA>
C48H72O21

> <MOLECULAR_WEIGHT>
985.0727

> <EXACT_MASS>
984.456609366

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
102.5947588978745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.8621377276666656

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.619978208764262

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9755159248775005

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731980846359378

> <JCHEM_POLAR_SURFACE_AREA>
346.19000000000005

> <JCHEM_REFRACTIVITY>
231.2611000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038451 (Licoricesaponin A3)

HMDB0038451
     RDKit          3D
Licoricesaponin A3
141148  0  0  0  0  0  0  0  0999 V2000
    5.4912   -2.4359   -3.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564   -1.2018   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6775   -1.6490   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971   -1.0372   -1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   -2.6514   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056   -2.9891    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -2.8609    1.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3465   -2.6740    2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -1.2029    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -0.4716    3.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798   -3.5580    2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3990   -2.7983    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066   -4.7689    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019   -5.6622    2.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649   -4.4075    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427   -4.5935   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679   -0.1110   -3.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    1.1082   -3.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    1.5213   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    1.7431   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    2.8797   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    2.8324   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    2.1912   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    2.9623    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    0.7779   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.2777   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.0128   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -0.8178   -1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.3267   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.6207    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    2.5144    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.3843    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    0.2323    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    1.4881    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    1.2393    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    1.2269    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    2.4031    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7562    2.6923    2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5170    3.9416    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1597    4.4168    2.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5809    4.6634    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7021    1.5939    2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6736    1.5077    1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241    0.2151    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0715    0.2569    3.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3081    0.0741    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6362   -1.1082    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1104   -1.9033   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6529   -3.0511    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -3.8284    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474   -4.9629    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6140   -5.1157    1.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -5.9357    2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -4.4369    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6379   -4.9385   -0.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -3.2406   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   -3.6560   -1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151   -2.3064   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -1.2672   -1.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    2.6879   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    3.8795    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908    2.9490   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    2.3424   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    3.4628   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    3.6054   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    2.2694   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.7975   -2.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.4725   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -0.9172   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714   -2.5000   -3.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.3444   -2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -2.1891   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701   -2.3106    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473   -2.8740    3.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9770   -0.8387    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6110   -1.0497    3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274   -0.1449    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -3.9577    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9879   -3.3633    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179   -5.2812    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1137   -5.1763    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833   -5.0593    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548   -3.7352   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    0.1509   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -0.4140   -4.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    1.9474   -3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    0.9275   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    1.7478   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952    2.7154   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617    0.9705   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    3.4959   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    3.4237   -2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    2.2495   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    3.8609   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566    3.0085    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    4.0318   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.6655    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -1.2609   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    1.3559    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    2.1692    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    2.3055    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    3.5687    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    0.4520    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -0.5497    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -0.1208   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -0.5819    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    1.6167    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    1.3614    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386    2.8245    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9216    4.2227   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2270    1.7884    3.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    0.8736    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8206   -0.5137    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176    1.1219    3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    0.1985    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9669   -1.4166   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676   -3.2917    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365   -5.6282    3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -5.1685    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   -5.2174   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -2.7975    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153   -3.4899   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6869   -2.8895   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1915   -0.6722   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    4.2339    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    4.7548    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    3.6972    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    3.4588   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    1.9911   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    3.6657   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.5341   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    3.3378   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    4.4717   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    4.2270   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    4.1956   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    1.5163   -2.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    1.0012   -2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    2.6915   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    0.4453    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -1.6629   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.2327   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 38 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 50 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 34 60  1  0
 60 61  1  0
 60 62  1  0
 60 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 25 68  1  0
 68 69  1  0
 69  2  1  0
 15  6  1  0
 68 19  1  0
 66 23  1  0
 66 29  1  0
 63 30  1  0
 46 36  1  0
 58 48  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  6 73  1  0
  8 74  1  0
  9 75  1  0
  9 76  1  0
 10 77  1  0
 11 78  1  0
 12 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 20 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 22 93  1  0
 22 94  1  0
 24 95  1  0
 24 96  1  0
 24 97  1  0
 26 98  1  0
 29 99  1  0
 31100  1  0
 31101  1  0
 31102  1  0
 32103  1  0
 32104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
 36108  1  0
 38109  1  0
 41110  1  0
 42111  1  0
 43112  1  0
 44113  1  0
 45114  1  0
 46115  1  0
 48116  1  0
 50117  1  0
 53118  1  0
 54119  1  0
 55120  1  0
 56121  1  0
 57122  1  0
 58123  1  0
 59124  1  0
 61125  1  0
 61126  1  0
 61127  1  0
 62128  1  0
 62129  1  0
 62130  1  0
 63131  1  0
 64132  1  0
 64133  1  0
 65134  1  0
 65135  1  0
 67136  1  0
 67137  1  0
 67138  1  0
 68139  1  0
 69140  1  0
 69141  1  0
M  END
Download

PDB for HMDB0038451 (Licoricesaponin A3)

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       0.831   8.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.883   7.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   8.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.076   2.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   8.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.023   8.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   8.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564   4.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104   4.056   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   8.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.344   6.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.114   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   8.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   8.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724   4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804   4.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.487  -2.074   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.034   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184   4.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.220  -0.557   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104   6.724   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.400   0.433   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.132   1.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874   0.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104  -1.278   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.056   1.389   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.516   1.389   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.685   2.476   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104   1.389   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564  -1.278   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.826   2.723   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.746   2.723   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.414   5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.206  -2.612   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.366   2.723   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.505   1.486   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.564   1.389   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.516   4.056   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.791   3.530   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.564   6.724   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.804   6.724   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.344   4.056   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.874   5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.724   6.724   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.184   6.724   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.934  -2.600   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.414   2.723   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.847  -0.094   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      18.312   2.939   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.414   0.055   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.874  -2.612   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.826   0.055   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.746   0.055   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      15.418   3.993   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.874   2.723   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.746  -2.612   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.564  -3.946   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.136   1.389   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.136   4.056   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.971   4.520   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      14.773  -0.030   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.746   5.390   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -0.206   0.055   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.056   4.056   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.206   2.723   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      13.058   2.013   0.000  0.00  0.00           O+0
CONECT    1   43                                                            
CONECT    2   43                                                            
CONECT    3   44                                                            
CONECT    4   45                                                            
CONECT    5   46                                                            
CONECT    6   47                                                            
CONECT    7   48                                                            
CONECT    8   11   23                                                       
CONECT    9   10   24                                                       
CONECT   10    9   46                                                       
CONECT   11    8   48                                                       
CONECT   12   13   44                                                       
CONECT   13   12   45                                                       
CONECT   14   15   44                                                       
CONECT   15   14   47                                                       
CONECT   16   19   21                                                       
CONECT   17   20   45                                                       
CONECT   18   22   49                                                       
CONECT   19   16   20   47                                                  
CONECT   20   17   19   44                                                  
CONECT   21   16   36   50                                                  
CONECT   22   18   25   64                                                  
CONECT   23    8   43   46                                                  
CONECT   24    9   43   65                                                  
CONECT   25   22   26   51                                                  
CONECT   26   25   31   52                                                  
CONECT   27   28   32   53                                                  
CONECT   28   27   33   54                                                  
CONECT   29   30   34   55                                                  
CONECT   30   29   35   56                                                  
CONECT   31   26   39   57                                                  
CONECT   32   27   40   58                                                  
CONECT   33   28   37   66                                                  
CONECT   34   29   38   67                                                  
CONECT   35   30   41   68                                                  
CONECT   36   21   46   48                                                  
CONECT   37   33   59   60                                                  
CONECT   38   34   61   62                                                  
CONECT   39   31   64   69                                                  
CONECT   40   32   66   68                                                  
CONECT   41   35   65   67                                                  
CONECT   42   45   63   69                                                  
CONECT   43    1    2   23   24                                             
CONECT   44    3   12   14   20                                             
CONECT   45    4   13   17   42                                             
CONECT   46    5   10   23   36                                             
CONECT   47    6   15   19   48                                             
CONECT   48    7   11   36   47                                             
CONECT   49   18                                                            
CONECT   50   21                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   37                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   38                                                            
CONECT   63   42                                                            
CONECT   64   22   39                                                       
CONECT   65   24   41                                                       
CONECT   66   33   40                                                       
CONECT   67   34   41                                                       
CONECT   68   35   40                                                       
CONECT   69   39   42                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END
Download

3D PDB for HMDB0038451 (Licoricesaponin A3)

COMPND    HMDB0038451
HETATM    1  C1  UNL     1       5.491  -2.436  -3.106  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.656  -1.202  -2.190  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.678  -1.649  -1.210  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.797  -1.037  -1.219  1.00  0.00           O  
HETATM    5  O2  UNL     1       6.536  -2.651  -0.301  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.606  -2.989   0.591  1.00  0.00           C  
HETATM    7  O3  UNL     1       7.225  -2.861   1.929  1.00  0.00           O  
HETATM    8  C5  UNL     1       8.346  -2.674   2.698  1.00  0.00           C  
HETATM    9  C6  UNL     1       8.717  -1.203   2.664  1.00  0.00           C  
HETATM   10  O4  UNL     1       7.640  -0.472   3.178  1.00  0.00           O  
HETATM   11  C7  UNL     1       9.480  -3.558   2.269  1.00  0.00           C  
HETATM   12  O5  UNL     1      10.399  -2.798   1.566  1.00  0.00           O  
HETATM   13  C8  UNL     1       9.007  -4.769   1.489  1.00  0.00           C  
HETATM   14  O6  UNL     1       8.402  -5.662   2.397  1.00  0.00           O  
HETATM   15  C9  UNL     1       8.065  -4.407   0.382  1.00  0.00           C  
HETATM   16  O7  UNL     1       8.643  -4.594  -0.871  1.00  0.00           O  
HETATM   17  C10 UNL     1       6.168  -0.111  -3.088  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.296   1.108  -3.086  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.937   1.521  -1.673  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.202   1.743  -0.844  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.310   2.880  -1.798  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.854   2.832  -2.136  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.186   2.191  -0.918  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.575   2.962   0.287  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.634   0.778  -0.940  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.798  -0.278  -0.835  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.377   0.013  -0.693  1.00  0.00           C  
HETATM   28  O8  UNL     1      -0.454  -0.818  -1.092  1.00  0.00           O  
HETATM   29  C21 UNL     1       0.106   1.327  -0.062  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.229   1.621   0.471  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.111   2.514   1.730  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.935   0.384   0.965  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.316   0.232   0.345  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.121   1.488   0.579  1.00  0.00           C  
HETATM   35  O9  UNL     1      -5.402   1.239   0.092  1.00  0.00           O  
HETATM   36  C27 UNL     1      -6.360   1.227   1.059  1.00  0.00           C  
HETATM   37  O10 UNL     1      -7.152   2.403   0.829  1.00  0.00           O  
HETATM   38  C28 UNL     1      -7.756   2.692   2.051  1.00  0.00           C  
HETATM   39  C29 UNL     1      -8.517   3.942   1.903  1.00  0.00           C  
HETATM   40  O11 UNL     1      -9.160   4.417   2.890  1.00  0.00           O  
HETATM   41  O12 UNL     1      -8.581   4.663   0.708  1.00  0.00           O  
HETATM   42  C30 UNL     1      -8.702   1.594   2.394  1.00  0.00           C  
HETATM   43  O13 UNL     1      -9.674   1.508   1.402  1.00  0.00           O  
HETATM   44  C31 UNL     1      -8.024   0.215   2.457  1.00  0.00           C  
HETATM   45  O14 UNL     1      -7.071   0.257   3.443  1.00  0.00           O  
HETATM   46  C32 UNL     1      -7.308   0.074   1.090  1.00  0.00           C  
HETATM   47  O15 UNL     1      -6.636  -1.108   0.966  1.00  0.00           O  
HETATM   48  C33 UNL     1      -7.110  -1.903  -0.069  1.00  0.00           C  
HETATM   49  O16 UNL     1      -7.653  -3.051   0.518  1.00  0.00           O  
HETATM   50  C34 UNL     1      -6.671  -3.828   1.121  1.00  0.00           C  
HETATM   51  C35 UNL     1      -7.347  -4.963   1.795  1.00  0.00           C  
HETATM   52  O17 UNL     1      -8.614  -5.116   1.777  1.00  0.00           O  
HETATM   53  O18 UNL     1      -6.636  -5.936   2.492  1.00  0.00           O  
HETATM   54  C36 UNL     1      -5.778  -4.437   0.032  1.00  0.00           C  
HETATM   55  O19 UNL     1      -6.638  -4.939  -0.931  1.00  0.00           O  
HETATM   56  C37 UNL     1      -5.048  -3.241  -0.587  1.00  0.00           C  
HETATM   57  O20 UNL     1      -4.320  -3.656  -1.715  1.00  0.00           O  
HETATM   58  C38 UNL     1      -6.115  -2.306  -1.090  1.00  0.00           C  
HETATM   59  O21 UNL     1      -5.519  -1.267  -1.759  1.00  0.00           O  
HETATM   60  C39 UNL     1      -3.472   2.688  -0.061  1.00  0.00           C  
HETATM   61  C40 UNL     1      -3.621   3.879   0.788  1.00  0.00           C  
HETATM   62  C41 UNL     1      -4.291   2.949  -1.343  1.00  0.00           C  
HETATM   63  C42 UNL     1      -2.091   2.342  -0.555  1.00  0.00           C  
HETATM   64  C43 UNL     1      -1.413   3.463  -1.251  1.00  0.00           C  
HETATM   65  C44 UNL     1       0.072   3.605  -0.991  1.00  0.00           C  
HETATM   66  C45 UNL     1       0.666   2.269  -1.093  1.00  0.00           C  
HETATM   67  C46 UNL     1       0.477   1.797  -2.516  1.00  0.00           C  
HETATM   68  C47 UNL     1       4.093   0.473  -1.063  1.00  0.00           C  
HETATM   69  C48 UNL     1       4.343  -0.917  -1.557  1.00  0.00           C  
HETATM   70  H1  UNL     1       6.471  -2.500  -3.656  1.00  0.00           H  
HETATM   71  H2  UNL     1       5.283  -3.344  -2.518  1.00  0.00           H  
HETATM   72  H3  UNL     1       4.723  -2.189  -3.843  1.00  0.00           H  
HETATM   73  H4  UNL     1       8.470  -2.311   0.365  1.00  0.00           H  
HETATM   74  H5  UNL     1       8.047  -2.874   3.762  1.00  0.00           H  
HETATM   75  H6  UNL     1       8.977  -0.839   1.666  1.00  0.00           H  
HETATM   76  H7  UNL     1       9.611  -1.050   3.302  1.00  0.00           H  
HETATM   77  H8  UNL     1       7.127  -0.145   2.402  1.00  0.00           H  
HETATM   78  H9  UNL     1       9.982  -3.958   3.181  1.00  0.00           H  
HETATM   79  H10 UNL     1      10.988  -3.363   1.027  1.00  0.00           H  
HETATM   80  H11 UNL     1       9.918  -5.281   1.111  1.00  0.00           H  
HETATM   81  H12 UNL     1       8.114  -5.176   3.217  1.00  0.00           H  
HETATM   82  H13 UNL     1       7.183  -5.059   0.457  1.00  0.00           H  
HETATM   83  H14 UNL     1       8.855  -3.735  -1.313  1.00  0.00           H  
HETATM   84  H15 UNL     1       7.198   0.151  -2.727  1.00  0.00           H  
HETATM   85  H16 UNL     1       6.303  -0.414  -4.147  1.00  0.00           H  
HETATM   86  H17 UNL     1       5.881   1.947  -3.541  1.00  0.00           H  
HETATM   87  H18 UNL     1       4.370   0.927  -3.629  1.00  0.00           H  
HETATM   88  H19 UNL     1       7.104   1.748  -1.470  1.00  0.00           H  
HETATM   89  H20 UNL     1       6.195   2.715  -0.306  1.00  0.00           H  
HETATM   90  H21 UNL     1       6.262   0.970  -0.023  1.00  0.00           H  
HETATM   91  H22 UNL     1       4.463   3.496  -0.891  1.00  0.00           H  
HETATM   92  H23 UNL     1       4.834   3.424  -2.612  1.00  0.00           H  
HETATM   93  H24 UNL     1       2.739   2.250  -3.046  1.00  0.00           H  
HETATM   94  H25 UNL     1       2.478   3.861  -2.197  1.00  0.00           H  
HETATM   95  H26 UNL     1       1.857   3.009   1.097  1.00  0.00           H  
HETATM   96  H27 UNL     1       2.713   4.032  -0.047  1.00  0.00           H  
HETATM   97  H28 UNL     1       3.547   2.665   0.727  1.00  0.00           H  
HETATM   98  H29 UNL     1       2.224  -1.261  -0.871  1.00  0.00           H  
HETATM   99  H30 UNL     1       0.774   1.356   0.859  1.00  0.00           H  
HETATM  100  H31 UNL     1      -1.832   2.169   2.527  1.00  0.00           H  
HETATM  101  H32 UNL     1      -0.120   2.305   2.180  1.00  0.00           H  
HETATM  102  H33 UNL     1      -1.183   3.569   1.526  1.00  0.00           H  
HETATM  103  H34 UNL     1      -2.183   0.452   2.080  1.00  0.00           H  
HETATM  104  H35 UNL     1      -1.402  -0.550   0.892  1.00  0.00           H  
HETATM  105  H36 UNL     1      -3.286  -0.121  -0.681  1.00  0.00           H  
HETATM  106  H37 UNL     1      -3.826  -0.582   0.937  1.00  0.00           H  
HETATM  107  H38 UNL     1      -4.181   1.617   1.695  1.00  0.00           H  
HETATM  108  H39 UNL     1      -5.956   1.361   2.090  1.00  0.00           H  
HETATM  109  H40 UNL     1      -6.939   2.825   2.784  1.00  0.00           H  
HETATM  110  H41 UNL     1      -8.922   4.223  -0.120  1.00  0.00           H  
HETATM  111  H42 UNL     1      -9.227   1.788   3.350  1.00  0.00           H  
HETATM  112  H43 UNL     1     -10.381   0.874   1.644  1.00  0.00           H  
HETATM  113  H44 UNL     1      -8.821  -0.514   2.577  1.00  0.00           H  
HETATM  114  H45 UNL     1      -7.018   1.122   3.921  1.00  0.00           H  
HETATM  115  H46 UNL     1      -8.094   0.198   0.293  1.00  0.00           H  
HETATM  116  H47 UNL     1      -7.967  -1.417  -0.609  1.00  0.00           H  
HETATM  117  H48 UNL     1      -6.068  -3.292   1.857  1.00  0.00           H  
HETATM  118  H49 UNL     1      -5.937  -5.628   3.186  1.00  0.00           H  
HETATM  119  H50 UNL     1      -5.101  -5.168   0.469  1.00  0.00           H  
HETATM  120  H51 UNL     1      -6.057  -5.217  -1.704  1.00  0.00           H  
HETATM  121  H52 UNL     1      -4.422  -2.797   0.194  1.00  0.00           H  
HETATM  122  H53 UNL     1      -4.815  -3.490  -2.559  1.00  0.00           H  
HETATM  123  H54 UNL     1      -6.687  -2.890  -1.873  1.00  0.00           H  
HETATM  124  H55 UNL     1      -6.192  -0.672  -2.213  1.00  0.00           H  
HETATM  125  H56 UNL     1      -4.693   4.234   0.665  1.00  0.00           H  
HETATM  126  H57 UNL     1      -3.021   4.755   0.557  1.00  0.00           H  
HETATM  127  H58 UNL     1      -3.554   3.697   1.890  1.00  0.00           H  
HETATM  128  H59 UNL     1      -3.626   3.459  -2.090  1.00  0.00           H  
HETATM  129  H60 UNL     1      -4.690   1.991  -1.734  1.00  0.00           H  
HETATM  130  H61 UNL     1      -5.106   3.666  -1.126  1.00  0.00           H  
HETATM  131  H62 UNL     1      -2.313   1.534  -1.309  1.00  0.00           H  
HETATM  132  H63 UNL     1      -1.533   3.338  -2.371  1.00  0.00           H  
HETATM  133  H64 UNL     1      -1.850   4.472  -1.070  1.00  0.00           H  
HETATM  134  H65 UNL     1       0.342   4.227  -0.142  1.00  0.00           H  
HETATM  135  H66 UNL     1       0.461   4.196  -1.885  1.00  0.00           H  
HETATM  136  H67 UNL     1      -0.517   1.516  -2.815  1.00  0.00           H  
HETATM  137  H68 UNL     1       1.161   1.001  -2.828  1.00  0.00           H  
HETATM  138  H69 UNL     1       0.755   2.692  -3.150  1.00  0.00           H  
HETATM  139  H70 UNL     1       4.405   0.445   0.032  1.00  0.00           H  
HETATM  140  H71 UNL     1       4.198  -1.663  -0.750  1.00  0.00           H  
HETATM  141  H72 UNL     1       3.569  -1.233  -2.324  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   17   69
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   15   73
CONECT    7    8
CONECT    8    9   11   74
CONECT    9   10   75   76
CONECT   10   77
CONECT   11   12   13   78
CONECT   12   79
CONECT   13   14   15   80
CONECT   14   81
CONECT   15   16   82
CONECT   16   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   21   68
CONECT   20   88   89   90
CONECT   21   22   91   92
CONECT   22   23   93   94
CONECT   23   24   25   66
CONECT   24   95   96   97
CONECT   25   26   26   68
CONECT   26   27   98
CONECT   27   28   28   29
CONECT   29   30   66   99
CONECT   30   31   32   63
CONECT   31  100  101  102
CONECT   32   33  103  104
CONECT   33   34  105  106
CONECT   34   35   60  107
CONECT   35   36
CONECT   36   37   46  108
CONECT   37   38
CONECT   38   39   42  109
CONECT   39   40   40   41
CONECT   41  110
CONECT   42   43   44  111
CONECT   43  112
CONECT   44   45   46  113
CONECT   45  114
CONECT   46   47  115
CONECT   47   48
CONECT   48   49   58  116
CONECT   49   50
CONECT   50   51   54  117
CONECT   51   52   52   53
CONECT   53  118
CONECT   54   55   56  119
CONECT   55  120
CONECT   56   57   58  121
CONECT   57  122
CONECT   58   59  123
CONECT   59  124
CONECT   60   61   62   63
CONECT   61  125  126  127
CONECT   62  128  129  130
CONECT   63   64  131
CONECT   64   65  132  133
CONECT   65   66  134  135
CONECT   66   67
CONECT   67  136  137  138
CONECT   68   69  139
CONECT   69  140  141
END
Download

SMILES for HMDB0038451 (Licoricesaponin A3)

CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
Download

INCHI for HMDB0038451 (Licoricesaponin A3)

InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
6-[(2-{[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-carboxy-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC48H72O21
Average Molecular Weight985.0727
Monoisotopic Molecular Weight984.456609366
IUPAC Name6-{[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid
Traditional Name6-{[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid
CAS Registry Number118325-22-7
SMILES
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62)
InChI KeyHJFOOTRGDAPZMV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Beta-hydroxy acid
  • Cyclohexenone
  • Pyran
  • Oxane
  • Hydroxy acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Ketone
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Carboxylic acid
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • 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 Point196 - 199 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP1.69ALOGPS
logP0.86ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.98ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area346.19 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity231.26 m³·mol⁻¹ChemAxon
Polarizability102.59 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]-324.62830932474
DeepCCS[M+Na]+299.3430932474
AllCCS[M+H]+302.632859911
AllCCS[M+H-H2O]+303.032859911
AllCCS[M+NH4]+302.332859911
AllCCS[M+Na]+302.232859911
AllCCS[M-H]-264.832859911
AllCCS[M+Na-2H]-270.932859911
AllCCS[M+HCOO]-277.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 10V, Positive-QTOFsplash10-066r-0400409364-ada73d84de5b8570b6782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 20V, Positive-QTOFsplash10-0159-0300509210-e04381539e61ca8de22d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 40V, Positive-QTOFsplash10-01dj-1500908101-bf00b884721d6e2f50be2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 10V, Negative-QTOFsplash10-00m0-1600007479-5459af65490c9d81e97b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 20V, Negative-QTOFsplash10-03ec-2900105222-6e57a6df22bd9b2bde8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 40V, Negative-QTOFsplash10-01pp-3900014100-d0174ec1da7958c79b8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 10V, Positive-QTOFsplash10-00kr-0000212029-c28477bb688313b82ac92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 20V, Positive-QTOFsplash10-0ftr-2901201106-96917b31b459ccff8a432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 40V, Positive-QTOFsplash10-0gbj-9604303302-baa6e58eced545d2616d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 10V, Negative-QTOFsplash10-00lr-0400000049-a77ea6d5326e5c99cba32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 20V, Negative-QTOFsplash10-0pis-4300000093-f32fb8b11b141849b7032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin A3 40V, Negative-QTOFsplash10-0a4i-6100000091-1215105d45048dcebbdf2021-09-23Wishart 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 IDFDB017810
KNApSAcK IDC00051261
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14187170
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1868401
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.