Hmdb loader

Showing metabocard for Elatoside I (HMDB0031022)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:29 UTC
Update Date2022-03-07 02:52:47 UTC
HMDB IDHMDB0031022
Secondary Accession Numbers
  • HMDB31022
Metabolite Identification
Common NameElatoside I
DescriptionElatoside I 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 Elatoside I.
Structure
Data?1563862071
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031022 (Elatoside I)


  Mrv0541 05061312112D          

 67 74  0  0  0  0            999 V2000
    5.7160    2.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -4.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -1.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4295    0.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 49  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 38  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 66  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 60  1  0  0  0  0
 53 54  1  0  0  0  0
 53 67  1  0  0  0  0
 54 55  1  0  0  0  0
 54 58  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  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
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031022 (Elatoside I)

HMDB0031022
     RDKit          3D
Elatoside I
143150  0  0  0  0  0  0  0  0999 V2000
   10.4189   -0.2435    2.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1914    0.6062    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    1.0557    3.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535    1.7195    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    1.5222   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    1.5551   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277    2.9973    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561    3.1709    1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    4.0437   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679    1.4082   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    0.6063   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009   -0.5558   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -1.4086   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231    0.1137    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.3364    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -0.0093    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3203    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.7791   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -3.2232    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.0283    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.3379    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -0.9834   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -1.3297   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.2099   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -0.2494   -2.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    0.9546   -3.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.9683   -4.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.0183   -5.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    2.0916   -5.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.3191   -2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    0.3931   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    1.3616   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    1.6866    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    2.8298    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963    3.8113    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5798    3.3799    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5467    4.2107   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3479    5.5540    0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880    3.6492    2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4459    4.8774    2.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4360    3.7375    2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076    5.0044    2.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323    2.6596    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    2.7566    2.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -0.0222   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241   -0.9442   -0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -1.6166    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082   -2.9561    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417   -3.7892    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -3.5080    2.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684   -4.4287    3.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9459   -3.7653    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845   -4.5627    2.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -2.3574    1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1347   -2.0490    3.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7764   -1.3588    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774   -1.4273   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -1.5370   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -2.9415   -2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -0.6599   -3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -1.3815   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -2.0438   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.3311   -2.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -1.4115   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -2.8820   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439    0.6266    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -0.2847    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2323   -1.3142    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8295   -0.0418    3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2393    0.0207    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6691    0.4933    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3073    0.8424    4.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906    2.1427    3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6463    1.9275    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    2.6600    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5521    0.6626   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4408    2.4213   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    4.9166   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    2.4298   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    1.0193   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.3117   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574    0.2282   -2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207   -0.7290   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824   -2.2642   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   -1.7888   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    0.8320    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -0.1172    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.8042    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.0154    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -3.9304   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -3.4005    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -3.5137    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.0531    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -1.4362    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -2.3133    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.6131    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.1410   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    0.7208   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    1.7433   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    2.8805   -4.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069    2.3228   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492    0.8180   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    2.1346   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866    3.2523    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7528    2.3097    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5791    3.8889    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3563    4.0241   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0209    6.1138   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3706    2.8331    2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3506    4.7459    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    3.6522    3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    4.9821    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.6748    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    3.5189    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -0.0228    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -1.1887    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714   -4.8253    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -3.6702    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443   -2.4985    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -4.0291    4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3910   -4.0945    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626   -5.5270    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5037   -2.3396    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318   -2.7287    3.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569   -0.3549    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3026   -0.8836   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -3.3660   -2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -2.8885   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -3.5663   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -0.4424   -3.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621    0.3117   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -1.1984   -3.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.2728   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -3.1324   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -1.9207   -3.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -0.3333   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -1.8846   -3.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -3.5714   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -3.0984    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -3.1572   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    1.3326    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578   -0.7780    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -0.9672    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 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
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 22 58  1  0
 58 59  1  0
 58 60  1  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 14 66  1  0
 66 67  1  0
 67  2  1  0
 66  6  1  0
 64 12  1  0
 64 17  1  0
 61 18  1  0
 45 24  1  0
 56 47  1  0
 43 34  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
  4 75  1  0
  5 76  1  0
  5 77  1  0
  9 78  1  0
 10 79  1  0
 10 80  1  0
 11 81  1  0
 11 82  1  0
 13 83  1  0
 13 84  1  0
 13 85  1  0
 15 86  1  0
 16 87  1  0
 16 88  1  0
 17 89  1  0
 19 90  1  0
 19 91  1  0
 19 92  1  0
 20 93  1  0
 20 94  1  0
 21 95  1  0
 21 96  1  0
 22 97  1  0
 24 98  1  0
 26 99  1  0
 29100  1  0
 30101  1  0
 31102  1  0
 32103  1  0
 34104  1  0
 36105  1  0
 37106  1  0
 37107  1  0
 38108  1  0
 39109  1  0
 40110  1  0
 41111  1  0
 42112  1  0
 43113  1  0
 44114  1  0
 45115  1  0
 47116  1  0
 49117  1  0
 50118  1  0
 50119  1  0
 51120  1  0
 52121  1  0
 53122  1  0
 54123  1  0
 55124  1  0
 56125  1  0
 57126  1  0
 59127  1  0
 59128  1  0
 59129  1  0
 60130  1  0
 60131  1  0
 60132  1  0
 61133  1  0
 62134  1  0
 62135  1  0
 63136  1  0
 63137  1  0
 65138  1  0
 65139  1  0
 65140  1  0
 66141  1  0
 67142  1  0
 67143  1  0
M  END
Download

3D SDF for HMDB0031022 (Elatoside I)


  Mrv0541 05061312112D          

 67 74  0  0  0  0            999 V2000
    5.7160    2.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -4.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -1.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4295    0.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 49  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 38  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 66  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 60  1  0  0  0  0
 53 54  1  0  0  0  0
 53 67  1  0  0  0  0
 54 55  1  0  0  0  0
 54 58  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  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
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031022

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)

> <INCHI_KEY>
YDZWHGJRWMQCDP-UHFFFAOYSA-N

> <FORMULA>
C48H76O19

> <MOLECULAR_WEIGHT>
957.1056

> <EXACT_MASS>
956.49808025

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
102.86850921739185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.6026010343333343

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.7609467280709135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.320550725410431

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621636626149

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
230.7318000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031022 (Elatoside I)

HMDB0031022
     RDKit          3D
Elatoside I
143150  0  0  0  0  0  0  0  0999 V2000
   10.4189   -0.2435    2.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1914    0.6062    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    1.0557    3.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535    1.7195    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    1.5222   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    1.5551   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277    2.9973    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561    3.1709    1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    4.0437   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679    1.4082   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    0.6063   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009   -0.5558   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -1.4086   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231    0.1137    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.3364    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -0.0093    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3203    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.7791   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -3.2232    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.0283    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.3379    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -0.9834   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -1.3297   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.2099   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -0.2494   -2.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    0.9546   -3.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.9683   -4.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.0183   -5.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    2.0916   -5.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.3191   -2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    0.3931   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036    1.3616   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    1.6866    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    2.8298    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963    3.8113    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5798    3.3799    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5467    4.2107   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3479    5.5540    0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880    3.6492    2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4459    4.8774    2.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4360    3.7375    2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076    5.0044    2.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323    2.6596    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    2.7566    2.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -0.0222   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241   -0.9442   -0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -1.6166    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082   -2.9561    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417   -3.7892    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -3.5080    2.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684   -4.4287    3.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9459   -3.7653    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845   -4.5627    2.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -2.3574    1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1347   -2.0490    3.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7764   -1.3588    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774   -1.4273   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -1.5370   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -2.9415   -2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -0.6599   -3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -1.3815   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -2.0438   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.3311   -2.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -1.4115   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -2.8820   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439    0.6266    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -0.2847    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2323   -1.3142    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8295   -0.0418    3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2393    0.0207    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6691    0.4933    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3073    0.8424    4.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906    2.1427    3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6463    1.9275    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    2.6600    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5521    0.6626   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4408    2.4213   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    4.9166   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    2.4298   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    1.0193   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.3117   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574    0.2282   -2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207   -0.7290   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824   -2.2642   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   -1.7888   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    0.8320    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -0.1172    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.8042    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.0154    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -3.9304   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -3.4005    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -3.5137    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.0531    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -1.4362    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -2.3133    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.6131    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.1410   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    0.7208   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    1.7433   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    2.8805   -4.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069    2.3228   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492    0.8180   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    2.1346   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866    3.2523    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7528    2.3097    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5791    3.8889    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3563    4.0241   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0209    6.1138   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3706    2.8331    2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3506    4.7459    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    3.6522    3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    4.9821    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.6748    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    3.5189    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -0.0228    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -1.1887    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714   -4.8253    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -3.6702    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443   -2.4985    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -4.0291    4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3910   -4.0945    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626   -5.5270    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5037   -2.3396    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318   -2.7287    3.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569   -0.3549    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3026   -0.8836   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -3.3660   -2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -2.8885   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -3.5663   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -0.4424   -3.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621    0.3117   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -1.1984   -3.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.2728   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -3.1324   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -1.9207   -3.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -0.3333   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -1.8846   -3.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -3.5714   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -3.0984    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -3.1572   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    1.3326    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578   -0.7780    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -0.9672    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 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
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 22 58  1  0
 58 59  1  0
 58 60  1  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 14 66  1  0
 66 67  1  0
 67  2  1  0
 66  6  1  0
 64 12  1  0
 64 17  1  0
 61 18  1  0
 45 24  1  0
 56 47  1  0
 43 34  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
  4 75  1  0
  5 76  1  0
  5 77  1  0
  9 78  1  0
 10 79  1  0
 10 80  1  0
 11 81  1  0
 11 82  1  0
 13 83  1  0
 13 84  1  0
 13 85  1  0
 15 86  1  0
 16 87  1  0
 16 88  1  0
 17 89  1  0
 19 90  1  0
 19 91  1  0
 19 92  1  0
 20 93  1  0
 20 94  1  0
 21 95  1  0
 21 96  1  0
 22 97  1  0
 24 98  1  0
 26 99  1  0
 29100  1  0
 30101  1  0
 31102  1  0
 32103  1  0
 34104  1  0
 36105  1  0
 37106  1  0
 37107  1  0
 38108  1  0
 39109  1  0
 40110  1  0
 41111  1  0
 42112  1  0
 43113  1  0
 44114  1  0
 45115  1  0
 47116  1  0
 49117  1  0
 50118  1  0
 50119  1  0
 51120  1  0
 52121  1  0
 53122  1  0
 54123  1  0
 55124  1  0
 56125  1  0
 57126  1  0
 59127  1  0
 59128  1  0
 59129  1  0
 60130  1  0
 60131  1  0
 60132  1  0
 61133  1  0
 62134  1  0
 62135  1  0
 63136  1  0
 63137  1  0
 65138  1  0
 65139  1  0
 65140  1  0
 66141  1  0
 67142  1  0
 67143  1  0
M  END
Download

PDB for HMDB0031022 (Elatoside I)

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      10.670   5.571   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.670   4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.335   3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.335   1.719   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.065   1.069   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   1.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.066   0.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.003   5.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.000   4.031   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.563   3.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.336   4.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   1.721   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.334   0.951   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.338  -0.042   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.336  -0.591   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -1.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -0.589   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.951   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.669   2.488   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.326   7.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.337   6.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.347   7.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.335   1.719   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.589   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.335  -1.359   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -0.591   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   0.951   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.002   1.719   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.334   0.949   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668   1.721   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.002  -5.982   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -5.212   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.332  -5.979   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.332  -7.519   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.336   4.031   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.002   3.261   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667   4.031   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.335  -5.979   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000  -5.209   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -3.672   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.335  -2.901   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -3.669   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.344  -2.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.332  -1.359   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.325  -2.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.670   0.951   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.670   2.488   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.004   3.258   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.335  -2.899   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.335  -1.362   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.670  -0.589   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.670   0.951   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.002   1.719   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.670   4.031   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.335   3.258   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.338   1.721   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.003   0.951   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -8.003  -0.591   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.668  -1.359   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.334  -0.589   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.999  -1.362   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -4.002  -2.899   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -2.667  -3.669   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.335  -2.899   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -12.004  -1.359   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   49                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   14                                             
CONECT    7    6                                                            
CONECT    8    9   22                                                       
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14    6   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   13   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   63                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   62                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35   65                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   30   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   35   40   42                                                  
CONECT   42   41   43   66                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   18   26   45   47                                             
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49    3   48   50                                                  
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   51   53   60                                                  
CONECT   53   52   54   67                                                  
CONECT   54   53   55   58                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   56   58                                                       
CONECT   58   54   57   59                                                  
CONECT   59   58   60                                                       
CONECT   60   52   59   61                                                  
CONECT   61   60   62                                                       
CONECT   62   31   61   63                                                  
CONECT   63   28   62   64                                                  
CONECT   64   63   65                                                       
CONECT   65   34   64   66                                                  
CONECT   66   42   65                                                       
CONECT   67   53                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END
Download

3D PDB for HMDB0031022 (Elatoside I)

COMPND    HMDB0031022
HETATM    1  C1  UNL     1      10.419  -0.244   2.283  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.191   0.606   1.993  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.607   1.056   3.302  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.554   1.720   1.072  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.114   1.522  -0.359  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.581   1.555  -0.390  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.328   2.997   0.039  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.656   3.171   1.085  1.00  0.00           O  
HETATM    9  O2  UNL     1       7.821   4.044  -0.699  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.968   1.408  -1.699  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.731   0.606  -1.930  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.601  -0.556  -0.952  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.841  -1.409  -1.297  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.823   0.114   0.359  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.791   0.336   1.123  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.375  -0.009   0.808  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.403  -1.320   0.066  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.991  -1.779  -0.230  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.789  -3.223   0.141  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.067  -1.028   0.749  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.390  -1.338   0.465  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.786  -0.983  -0.927  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.097  -1.330  -1.134  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.863  -0.210  -1.350  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.266  -0.249  -2.688  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.848   0.955  -3.076  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.202   0.968  -4.507  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.975  -0.018  -5.219  1.00  0.00           O  
HETATM   29  O6  UNL     1      -4.790   2.092  -5.050  1.00  0.00           O  
HETATM   30  C24 UNL     1      -5.020   1.319  -2.194  1.00  0.00           C  
HETATM   31  O7  UNL     1      -6.044   0.393  -2.317  1.00  0.00           O  
HETATM   32  C25 UNL     1      -4.604   1.362  -0.738  1.00  0.00           C  
HETATM   33  O8  UNL     1      -5.646   1.687   0.096  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.394   2.830   0.814  1.00  0.00           C  
HETATM   35  O9  UNL     1      -6.296   3.811   0.367  1.00  0.00           O  
HETATM   36  C27 UNL     1      -7.580   3.380   0.692  1.00  0.00           C  
HETATM   37  C28 UNL     1      -8.547   4.211  -0.127  1.00  0.00           C  
HETATM   38  O10 UNL     1      -8.348   5.554   0.225  1.00  0.00           O  
HETATM   39  C29 UNL     1      -7.788   3.649   2.169  1.00  0.00           C  
HETATM   40  O11 UNL     1      -8.446   4.877   2.311  1.00  0.00           O  
HETATM   41  C30 UNL     1      -6.436   3.737   2.842  1.00  0.00           C  
HETATM   42  O12 UNL     1      -5.908   5.004   2.597  1.00  0.00           O  
HETATM   43  C31 UNL     1      -5.532   2.660   2.297  1.00  0.00           C  
HETATM   44  O13 UNL     1      -4.269   2.757   2.879  1.00  0.00           O  
HETATM   45  C32 UNL     1      -4.018  -0.022  -0.417  1.00  0.00           C  
HETATM   46  O14 UNL     1      -5.024  -0.944  -0.547  1.00  0.00           O  
HETATM   47  C33 UNL     1      -5.328  -1.617   0.658  1.00  0.00           C  
HETATM   48  O15 UNL     1      -5.108  -2.956   0.421  1.00  0.00           O  
HETATM   49  C34 UNL     1      -5.442  -3.789   1.463  1.00  0.00           C  
HETATM   50  C35 UNL     1      -4.721  -3.508   2.747  1.00  0.00           C  
HETATM   51  O16 UNL     1      -5.168  -4.429   3.694  1.00  0.00           O  
HETATM   52  C36 UNL     1      -6.946  -3.765   1.630  1.00  0.00           C  
HETATM   53  O17 UNL     1      -7.385  -4.563   2.669  1.00  0.00           O  
HETATM   54  C37 UNL     1      -7.393  -2.357   1.905  1.00  0.00           C  
HETATM   55  O18 UNL     1      -7.135  -2.049   3.220  1.00  0.00           O  
HETATM   56  C38 UNL     1      -6.776  -1.359   0.961  1.00  0.00           C  
HETATM   57  O19 UNL     1      -7.477  -1.427  -0.264  1.00  0.00           O  
HETATM   58  C39 UNL     1       0.151  -1.537  -1.968  1.00  0.00           C  
HETATM   59  C40 UNL     1      -0.230  -2.941  -2.386  1.00  0.00           C  
HETATM   60  C41 UNL     1      -0.091  -0.660  -3.201  1.00  0.00           C  
HETATM   61  C42 UNL     1       1.562  -1.381  -1.586  1.00  0.00           C  
HETATM   62  C43 UNL     1       2.489  -2.044  -2.567  1.00  0.00           C  
HETATM   63  C44 UNL     1       3.815  -1.331  -2.428  1.00  0.00           C  
HETATM   64  C45 UNL     1       4.397  -1.412  -1.043  1.00  0.00           C  
HETATM   65  C46 UNL     1       4.897  -2.882  -0.982  1.00  0.00           C  
HETATM   66  C47 UNL     1       7.144   0.627   0.727  1.00  0.00           C  
HETATM   67  C48 UNL     1       8.184  -0.285   1.219  1.00  0.00           C  
HETATM   68  H1  UNL     1      10.232  -1.314   2.208  1.00  0.00           H  
HETATM   69  H2  UNL     1      10.830  -0.042   3.308  1.00  0.00           H  
HETATM   70  H3  UNL     1      11.239   0.021   1.580  1.00  0.00           H  
HETATM   71  H4  UNL     1       7.669   0.493   3.543  1.00  0.00           H  
HETATM   72  H5  UNL     1       9.307   0.842   4.135  1.00  0.00           H  
HETATM   73  H6  UNL     1       8.391   2.143   3.337  1.00  0.00           H  
HETATM   74  H7  UNL     1      10.646   1.927   1.093  1.00  0.00           H  
HETATM   75  H8  UNL     1       9.053   2.660   1.423  1.00  0.00           H  
HETATM   76  H9  UNL     1       9.552   0.663  -0.846  1.00  0.00           H  
HETATM   77  H10 UNL     1       9.441   2.421  -0.922  1.00  0.00           H  
HETATM   78  H11 UNL     1       7.271   4.917  -0.692  1.00  0.00           H  
HETATM   79  H12 UNL     1       6.775   2.430  -2.165  1.00  0.00           H  
HETATM   80  H13 UNL     1       7.774   1.019  -2.404  1.00  0.00           H  
HETATM   81  H14 UNL     1       4.882   1.312  -1.890  1.00  0.00           H  
HETATM   82  H15 UNL     1       5.757   0.228  -2.967  1.00  0.00           H  
HETATM   83  H16 UNL     1       7.721  -0.729  -1.438  1.00  0.00           H  
HETATM   84  H17 UNL     1       6.982  -2.264  -0.670  1.00  0.00           H  
HETATM   85  H18 UNL     1       6.741  -1.789  -2.362  1.00  0.00           H  
HETATM   86  H19 UNL     1       5.019   0.832   2.100  1.00  0.00           H  
HETATM   87  H20 UNL     1       2.852  -0.117   1.759  1.00  0.00           H  
HETATM   88  H21 UNL     1       2.894   0.804   0.222  1.00  0.00           H  
HETATM   89  H22 UNL     1       3.737  -2.015   0.901  1.00  0.00           H  
HETATM   90  H23 UNL     1       1.763  -3.930  -0.697  1.00  0.00           H  
HETATM   91  H24 UNL     1       0.933  -3.401   0.838  1.00  0.00           H  
HETATM   92  H25 UNL     1       2.665  -3.514   0.782  1.00  0.00           H  
HETATM   93  H26 UNL     1       1.142   0.053   0.668  1.00  0.00           H  
HETATM   94  H27 UNL     1       1.280  -1.436   1.758  1.00  0.00           H  
HETATM   95  H28 UNL     1      -0.737  -2.313   0.781  1.00  0.00           H  
HETATM   96  H29 UNL     1      -0.955  -0.613   1.131  1.00  0.00           H  
HETATM   97  H30 UNL     1      -0.688   0.141  -0.997  1.00  0.00           H  
HETATM   98  H31 UNL     1      -2.235   0.721  -1.284  1.00  0.00           H  
HETATM   99  H32 UNL     1      -3.079   1.743  -2.915  1.00  0.00           H  
HETATM  100  H33 UNL     1      -5.135   2.881  -4.523  1.00  0.00           H  
HETATM  101  H34 UNL     1      -5.407   2.323  -2.452  1.00  0.00           H  
HETATM  102  H35 UNL     1      -6.949   0.818  -2.223  1.00  0.00           H  
HETATM  103  H36 UNL     1      -3.800   2.135  -0.611  1.00  0.00           H  
HETATM  104  H37 UNL     1      -4.387   3.252   0.573  1.00  0.00           H  
HETATM  105  H38 UNL     1      -7.753   2.310   0.453  1.00  0.00           H  
HETATM  106  H39 UNL     1      -9.579   3.889   0.067  1.00  0.00           H  
HETATM  107  H40 UNL     1      -8.356   4.024  -1.206  1.00  0.00           H  
HETATM  108  H41 UNL     1      -9.021   6.114  -0.264  1.00  0.00           H  
HETATM  109  H42 UNL     1      -8.371   2.833   2.655  1.00  0.00           H  
HETATM  110  H43 UNL     1      -9.351   4.746   2.695  1.00  0.00           H  
HETATM  111  H44 UNL     1      -6.558   3.652   3.944  1.00  0.00           H  
HETATM  112  H45 UNL     1      -5.117   4.982   2.022  1.00  0.00           H  
HETATM  113  H46 UNL     1      -5.965   1.675   2.574  1.00  0.00           H  
HETATM  114  H47 UNL     1      -3.757   3.519   2.514  1.00  0.00           H  
HETATM  115  H48 UNL     1      -3.670  -0.023   0.629  1.00  0.00           H  
HETATM  116  H49 UNL     1      -4.634  -1.189   1.409  1.00  0.00           H  
HETATM  117  H50 UNL     1      -5.171  -4.825   1.150  1.00  0.00           H  
HETATM  118  H51 UNL     1      -3.639  -3.670   2.580  1.00  0.00           H  
HETATM  119  H52 UNL     1      -4.844  -2.499   3.136  1.00  0.00           H  
HETATM  120  H53 UNL     1      -5.130  -4.029   4.603  1.00  0.00           H  
HETATM  121  H54 UNL     1      -7.391  -4.094   0.670  1.00  0.00           H  
HETATM  122  H55 UNL     1      -7.263  -5.527   2.407  1.00  0.00           H  
HETATM  123  H56 UNL     1      -8.504  -2.340   1.706  1.00  0.00           H  
HETATM  124  H57 UNL     1      -7.532  -2.729   3.809  1.00  0.00           H  
HETATM  125  H58 UNL     1      -6.957  -0.355   1.373  1.00  0.00           H  
HETATM  126  H59 UNL     1      -8.303  -0.884  -0.211  1.00  0.00           H  
HETATM  127  H60 UNL     1       0.616  -3.366  -2.947  1.00  0.00           H  
HETATM  128  H61 UNL     1      -1.085  -2.888  -3.093  1.00  0.00           H  
HETATM  129  H62 UNL     1      -0.566  -3.566  -1.536  1.00  0.00           H  
HETATM  130  H63 UNL     1       0.855  -0.442  -3.735  1.00  0.00           H  
HETATM  131  H64 UNL     1      -0.562   0.312  -2.933  1.00  0.00           H  
HETATM  132  H65 UNL     1      -0.734  -1.198  -3.933  1.00  0.00           H  
HETATM  133  H66 UNL     1       1.790  -0.273  -1.659  1.00  0.00           H  
HETATM  134  H67 UNL     1       2.584  -3.132  -2.417  1.00  0.00           H  
HETATM  135  H68 UNL     1       2.180  -1.921  -3.623  1.00  0.00           H  
HETATM  136  H69 UNL     1       3.697  -0.333  -2.826  1.00  0.00           H  
HETATM  137  H70 UNL     1       4.473  -1.885  -3.159  1.00  0.00           H  
HETATM  138  H71 UNL     1       4.028  -3.571  -1.096  1.00  0.00           H  
HETATM  139  H72 UNL     1       5.279  -3.098   0.046  1.00  0.00           H  
HETATM  140  H73 UNL     1       5.555  -3.157  -1.796  1.00  0.00           H  
HETATM  141  H74 UNL     1       6.996   1.333   1.623  1.00  0.00           H  
HETATM  142  H75 UNL     1       8.858  -0.778   0.531  1.00  0.00           H  
HETATM  143  H76 UNL     1       7.744  -0.967   1.982  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4   67
CONECT    3   71   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   10   66
CONECT    7    8    8    9
CONECT    9   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   14   64
CONECT   13   83   84   85
CONECT   14   15   15   66
CONECT   15   16   86
CONECT   16   17   87   88
CONECT   17   18   64   89
CONECT   18   19   20   61
CONECT   19   90   91   92
CONECT   20   21   93   94
CONECT   21   22   95   96
CONECT   22   23   58   97
CONECT   23   24
CONECT   24   25   45   98
CONECT   25   26
CONECT   26   27   30   99
CONECT   27   28   28   29
CONECT   29  100
CONECT   30   31   32  101
CONECT   31  102
CONECT   32   33   45  103
CONECT   33   34
CONECT   34   35   43  104
CONECT   35   36
CONECT   36   37   39  105
CONECT   37   38  106  107
CONECT   38  108
CONECT   39   40   41  109
CONECT   40  110
CONECT   41   42   43  111
CONECT   42  112
CONECT   43   44  113
CONECT   44  114
CONECT   45   46  115
CONECT   46   47
CONECT   47   48   56  116
CONECT   48   49
CONECT   49   50   52  117
CONECT   50   51  118  119
CONECT   51  120
CONECT   52   53   54  121
CONECT   53  122
CONECT   54   55   56  123
CONECT   55  124
CONECT   56   57  125
CONECT   57  126
CONECT   58   59   60   61
CONECT   59  127  128  129
CONECT   60  130  131  132
CONECT   61   62  133
CONECT   62   63  134  135
CONECT   63   64  136  137
CONECT   64   65
CONECT   65  138  139  140
CONECT   66   67  141
CONECT   67  142  143
END
Download

SMILES for HMDB0031022 (Elatoside I)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O
Download

INCHI for HMDB0031022 (Elatoside I)

InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Phenylethyl N-(2-diethylaminoethyl)carbamateHMDB
6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylateGenerator
Elatoside IMeSH
Chemical FormulaC48H76O19
Average Molecular Weight957.1056
Monoisotopic Molecular Weight956.49808025
IUPAC Name6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
Traditional Name6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
CAS Registry Number52657-00-8
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O
InChI Identifier
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)
InChI KeyYDZWHGJRWMQCDP-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
  • Oligosaccharide
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Pyran
  • Hydroxy acid
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • 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 role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point263 - 265 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP2.16ALOGPS
logP1.6ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area312.05 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity230.73 m³·mol⁻¹ChemAxon
Polarizability102.87 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]-327.86230932474
DeepCCS[M+Na]+301.68230932474
AllCCS[M+H]+299.732859911
AllCCS[M+H-H2O]+300.032859911
AllCCS[M+NH4]+299.532859911
AllCCS[M+Na]+299.432859911
AllCCS[M-H]-251.332859911
AllCCS[M+Na-2H]-257.532859911
AllCCS[M+HCOO]-264.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 10V, Positive-QTOFsplash10-0551-0000701904-f7c60e8807a676d2c98f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 20V, Positive-QTOFsplash10-0a7r-0001904600-bc59109ea8492c41952b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 40V, Positive-QTOFsplash10-053r-0103906410-7f0509370d1c81e3f4572016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 10V, Negative-QTOFsplash10-0a70-0200601729-bf5caae9130ff9bc86b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 20V, Negative-QTOFsplash10-0a6r-0301902712-c1d4f44448c0c15a22472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 40V, Negative-QTOFsplash10-0a6r-3500901210-776c7844f90ed31d948d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 10V, Positive-QTOFsplash10-0a4r-0001100219-eec2bdbe20746d63c28c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 20V, Positive-QTOFsplash10-052r-0877005309-136dfde73243f5c64f772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 40V, Positive-QTOFsplash10-05cr-5920002674-7ecf8667228802ce4e6e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 10V, Negative-QTOFsplash10-0a4i-0000000009-1598eab4e141b669c7632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 20V, Negative-QTOFsplash10-0a4i-5400100179-4f4639c705fd9edba1f72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside I 40V, Negative-QTOFsplash10-0aou-9300006650-dc4c7d920f34c5cdf80a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003016
KNApSAcK IDC00058466
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14488082
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.

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Enzyme Details
2. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Enzyme Details
3. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Enzyme Details
4. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Enzyme Details
5. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Enzyme Details
6. UDP-glucuronosyltransferase 1-6
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215