Hmdb loader

Showing metabocard for Chinenoside V (HMDB0031139)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:14 UTC
Update Date2022-03-07 02:52:50 UTC
HMDB IDHMDB0031139
Secondary Accession Numbers
  • HMDB31139
Metabolite Identification
Common NameChinenoside V
DescriptionChinenoside V belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Chinenoside V is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862086
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031139 (Chinenoside V)


  Mrv0541 05061305452D          

 64 71  0  0  0  0            999 V2000
   -2.1971   -3.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -4.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -4.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0526   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926   -1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -2.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -3.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3839   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0752    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7439   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214   -2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2039   -0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -0.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200   -2.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -1.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -2.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -0.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -2.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -2.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23  6  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 31 28  1  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 19  2  0  0  0  0
 40 20  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
 43 39  1  0  0  0  0
 44  3  1  0  0  0  0
 44  7  1  0  0  0  0
 44 23  1  0  0  0  0
 44 25  1  0  0  0  0
 45  4  1  0  0  0  0
 45  8  1  0  0  0  0
 45 24  1  0  0  0  0
 45 31  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 26  2  0  0  0  0
 49 27  1  0  0  0  0
 50 32  1  0  0  0  0
 51 33  1  0  0  0  0
 52 34  1  0  0  0  0
 53 35  1  0  0  0  0
 54 36  1  0  0  0  0
 55 37  1  0  0  0  0
 56 38  1  0  0  0  0
 57 39  1  0  0  0  0
 58 15  1  0  0  0  0
 58 42  1  0  0  0  0
 59 16  1  0  0  0  0
 59 41  1  0  0  0  0
 60 17  1  0  0  0  0
 60 41  1  0  0  0  0
 61 21  1  0  0  0  0
 61 43  1  0  0  0  0
 62 28  1  0  0  0  0
 62 40  1  0  0  0  0
 63 29  1  0  0  0  0
 63 42  1  0  0  0  0
 64 30  1  0  0  0  0
 64 43  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031139 (Chinenoside V)

HMDB0031139
     RDKit          3D
Chinenoside V
136143  0  0  0  0  0  0  0  0999 V2000
   -4.4074    2.6277   -3.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925    2.6646   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524    2.2342   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977    1.6103   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1313    1.6585   -2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4117    1.0155   -2.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7090    2.4808   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    2.7813    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9261    3.8507    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1559    1.8022    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6963    0.6181    2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8525   -0.4260    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538   -1.2580    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2713   -2.1230    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6124   -2.7219    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6407   -3.4707    2.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1923   -3.1616    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -3.8247    1.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858   -2.4970    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -2.1483   -1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6042   -1.2520    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2351   -1.5981    2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    2.4269    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    2.9930    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    2.0459    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    2.5266    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.5336    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    1.9122    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.8725    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.7699    2.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.0483    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.7707    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -1.0408   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.1014   -0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -1.7086   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -1.8417    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -2.8956    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -3.1263    1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -2.0371    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049   -1.6624    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0542   -1.7913    2.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041   -0.8091    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2973   -0.4772    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4624    0.2661    1.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    0.2991    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0164    0.0488   -0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8174   -0.2306    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3614    0.5867    2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -4.1703    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456   -5.1502    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -3.9828   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641   -4.3810   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -2.5309   -1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7762   -2.1192   -2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -1.2879   -1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    0.1149   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    0.8314   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    1.8536   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    1.5644   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.0570   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    1.3839   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    2.6912   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    3.8123   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    3.2005   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    3.1049   -3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    3.1221   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    1.6074   -3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522    0.5804   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122    1.0578   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3790    2.6872   -3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1440    1.6706   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339    3.4641   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7539    2.0483   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    3.4017    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7683    4.6049    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0055    4.1575    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7827    3.2180    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3482    1.7338    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1991    2.3797    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3320   -0.1739    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3892   -1.4906   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9860   -3.3574    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3515   -1.8718    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3213   -3.0639    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411   -3.8771   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6233   -4.5922    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333   -3.1929    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4966   -2.6373   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957   -0.6879    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -2.0183    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    3.9539    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.0238    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    2.1702    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    3.4712    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.5006    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    1.7136    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    2.9340    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -0.7854    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -1.7609    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -0.1961    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -0.1536   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151   -0.6380   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5687   -2.6703   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -3.2919    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -4.0609    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1850   -2.3305    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7858    0.0927    3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9462   -1.2305    3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4079   -1.4439    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   -0.3266    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1875    1.3632    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7878    0.4609   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325   -0.2411    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201    0.0120    3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758   -4.4869    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -5.7401    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0818   -4.5589   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845   -4.4391   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762   -2.3787   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729   -2.5567   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.8700   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -1.6699   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.0097   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    0.6077   -2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.0241   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    1.6136    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    2.8549   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388    2.6308   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.3397   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -0.0727   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.6107   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.3485   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    4.5522   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    3.4732   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    4.4585   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    4.3380   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 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  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 37 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 33 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64  2  1  0
 21 12  1  0
 64 24  1  0
 62 26  1  0
 59 27  1  0
 57 31  1  0
 53 35  1  0
 47 40  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  9 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 12 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 16 84  1  0
 17 85  1  0
 18 86  1  0
 19 87  1  0
 20 88  1  0
 21 89  1  0
 22 90  1  0
 24 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 35102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 40106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 44110  1  0
 45111  1  0
 46112  1  0
 47113  1  0
 48114  1  0
 49115  1  0
 50116  1  0
 51117  1  0
 52118  1  0
 53119  1  0
 54120  1  0
 55121  1  0
 55122  1  0
 56123  1  0
 56124  1  0
 58125  1  0
 58126  1  0
 58127  1  0
 59128  1  0
 60129  1  0
 60130  1  0
 61131  1  0
 61132  1  0
 63133  1  0
 63134  1  0
 63135  1  0
 64136  1  0
M  END
Download

3D SDF for HMDB0031139 (Chinenoside V)


  Mrv0541 05061305452D          

 64 71  0  0  0  0            999 V2000
   -2.1971   -3.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -4.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -4.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0526   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926   -1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -2.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -3.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3839   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0752    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7439   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214   -2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2039   -0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -0.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200   -2.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -1.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -2.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -0.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -2.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -2.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23  6  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 31 28  1  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 19  2  0  0  0  0
 40 20  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
 43 39  1  0  0  0  0
 44  3  1  0  0  0  0
 44  7  1  0  0  0  0
 44 23  1  0  0  0  0
 44 25  1  0  0  0  0
 45  4  1  0  0  0  0
 45  8  1  0  0  0  0
 45 24  1  0  0  0  0
 45 31  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 26  2  0  0  0  0
 49 27  1  0  0  0  0
 50 32  1  0  0  0  0
 51 33  1  0  0  0  0
 52 34  1  0  0  0  0
 53 35  1  0  0  0  0
 54 36  1  0  0  0  0
 55 37  1  0  0  0  0
 56 38  1  0  0  0  0
 57 39  1  0  0  0  0
 58 15  1  0  0  0  0
 58 42  1  0  0  0  0
 59 16  1  0  0  0  0
 59 41  1  0  0  0  0
 60 17  1  0  0  0  0
 60 41  1  0  0  0  0
 61 21  1  0  0  0  0
 61 43  1  0  0  0  0
 62 28  1  0  0  0  0
 62 40  1  0  0  0  0
 63 29  1  0  0  0  0
 63 42  1  0  0  0  0
 64 30  1  0  0  0  0
 64 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031139

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)CC(CO)C1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O19/c1-18(15-58-42-38(56)35(53)33(51)29(14-47)63-42)9-20(13-46)40-19(2)31-28(62-40)12-24-22-11-26(48)25-10-21(5-7-44(25,3)23(22)6-8-45(24,31)4)61-43-39(57)36(54)34(52)30(64-43)17-60-41-37(55)32(50)27(49)16-59-41/h18,20-25,27-39,41-43,46-47,49-57H,5-17H2,1-4H3

> <INCHI_KEY>
WDTQKOJLOMDSGJ-UHFFFAOYSA-N

> <FORMULA>
C45H72O19

> <MOLECULAR_WEIGHT>
917.0418

> <EXACT_MASS>
916.466780122

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
96.80571394402824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1-hydroxy-4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentan-2-yl)-7,9,13-trimethyl-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-2.385522155666663

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202824984660149

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757818226022332

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566487

> <JCHEM_POLAR_SURFACE_AREA>
304.21000000000004

> <JCHEM_REFRACTIVITY>
220.8431000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-hydroxy-4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentan-2-yl)-7,9,13-trimethyl-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031139 (Chinenoside V)

HMDB0031139
     RDKit          3D
Chinenoside V
136143  0  0  0  0  0  0  0  0999 V2000
   -4.4074    2.6277   -3.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925    2.6646   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524    2.2342   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977    1.6103   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1313    1.6585   -2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4117    1.0155   -2.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7090    2.4808   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    2.7813    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9261    3.8507    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1559    1.8022    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6963    0.6181    2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8525   -0.4260    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538   -1.2580    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2713   -2.1230    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6124   -2.7219    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6407   -3.4707    2.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1923   -3.1616    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -3.8247    1.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858   -2.4970    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -2.1483   -1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6042   -1.2520    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2351   -1.5981    2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    2.4269    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    2.9930    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    2.0459    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    2.5266    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.5336    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    1.9122    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.8725    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.7699    2.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.0483    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.7707    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -1.0408   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.1014   -0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -1.7086   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -1.8417    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -2.8956    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -3.1263    1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -2.0371    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049   -1.6624    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0542   -1.7913    2.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041   -0.8091    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2973   -0.4772    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4624    0.2661    1.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    0.2991    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0164    0.0488   -0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8174   -0.2306    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3614    0.5867    2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -4.1703    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456   -5.1502    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -3.9828   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641   -4.3810   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -2.5309   -1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7762   -2.1192   -2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -1.2879   -1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    0.1149   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    0.8314   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    1.8536   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    1.5644   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.0570   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    1.3839   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    2.6912   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    3.8123   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    3.2005   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    3.1049   -3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    3.1221   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    1.6074   -3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522    0.5804   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122    1.0578   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3790    2.6872   -3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1440    1.6706   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339    3.4641   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7539    2.0483   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    3.4017    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7683    4.6049    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0055    4.1575    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7827    3.2180    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3482    1.7338    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1991    2.3797    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3320   -0.1739    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3892   -1.4906   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9860   -3.3574    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3515   -1.8718    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3213   -3.0639    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411   -3.8771   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6233   -4.5922    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333   -3.1929    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4966   -2.6373   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957   -0.6879    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -2.0183    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    3.9539    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.0238    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    2.1702    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    3.4712    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.5006    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    1.7136    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    2.9340    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -0.7854    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -1.7609    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -0.1961    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -0.1536   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151   -0.6380   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5687   -2.6703   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -3.2919    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -4.0609    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1850   -2.3305    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7858    0.0927    3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9462   -1.2305    3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4079   -1.4439    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   -0.3266    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1875    1.3632    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7878    0.4609   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325   -0.2411    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201    0.0120    3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758   -4.4869    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -5.7401    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0818   -4.5589   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845   -4.4391   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762   -2.3787   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729   -2.5567   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.8700   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -1.6699   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.0097   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    0.6077   -2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.0241   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    1.6136    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    2.8549   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388    2.6308   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.3397   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -0.0727   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.6107   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.3485   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    4.5522   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    3.4732   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    4.4585   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    4.3380   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 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  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 37 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 33 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64  2  1  0
 21 12  1  0
 64 24  1  0
 62 26  1  0
 59 27  1  0
 57 31  1  0
 53 35  1  0
 47 40  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  9 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 12 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 16 84  1  0
 17 85  1  0
 18 86  1  0
 19 87  1  0
 20 88  1  0
 21 89  1  0
 22 90  1  0
 24 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 35102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 40106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 44110  1  0
 45111  1  0
 46112  1  0
 47113  1  0
 48114  1  0
 49115  1  0
 50116  1  0
 51117  1  0
 52118  1  0
 53119  1  0
 54120  1  0
 55121  1  0
 55122  1  0
 56123  1  0
 56124  1  0
 58125  1  0
 58126  1  0
 58127  1  0
 59128  1  0
 60129  1  0
 60130  1  0
 61131  1  0
 61132  1  0
 63133  1  0
 63134  1  0
 63135  1  0
 64136  1  0
M  END
Download

PDB for HMDB0031139 (Chinenoside V)

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      -4.101  -6.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.410  -8.557   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.398  -7.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.662  -7.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.459  -6.962   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.867  -7.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.928  -7.131   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.337  -7.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.129  -5.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.165  -4.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.192  -3.409   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.893  -3.965   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.560  -7.796   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.314   0.503   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.670  -4.381   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.498  -1.713   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.906  -2.222   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.634  -5.519   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.563  -7.024   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.092  -6.329   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.078  -5.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.573  -4.819   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.486  -6.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.043  -4.989   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.635  -4.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.723  -3.239   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.117  -0.303   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.563  -4.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.781  -0.965   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.376  -2.391   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.892  -6.247   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.204   0.938   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.286  -1.293   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.463  -1.151   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.753  -2.761   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.933  -1.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.674   0.769   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.716  -3.899   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.314  -2.731   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.412  -6.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.055  -0.642   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.212  -3.571   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.227  -3.971   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.016  -5.890   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.424  -6.399   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.064  -8.125   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.350   1.641   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.341  -1.829   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      24.647  -0.133   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.823   2.349   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.322  -0.155   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.082   0.260   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -11.258  -3.089   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.021  -0.079   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      19.762   2.009   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.184  -5.366   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.784  -2.900   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -6.175  -4.709   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      20.968  -1.883   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      18.525  -0.811   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      13.608  -5.382   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.031  -4.590   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.744  -2.103   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.757  -3.802   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   44                                                            
CONECT    4   45                                                            
CONECT    5    7   21                                                       
CONECT    6    8   23                                                       
CONECT    7    5   44                                                       
CONECT    8    6   45                                                       
CONECT    9   18   20                                                       
CONECT   10   21   25                                                       
CONECT   11   22   26                                                       
CONECT   12   24   28                                                       
CONECT   13   20   46                                                       
CONECT   14   29   47                                                       
CONECT   15   18   58                                                       
CONECT   16   27   59                                                       
CONECT   17   30   60                                                       
CONECT   18    1    9   15                                                  
CONECT   19    2   31   40                                                  
CONECT   20    9   13   40                                                  
CONECT   21    5   10   61                                                  
CONECT   22   11   23   24                                                  
CONECT   23    6   22   44                                                  
CONECT   24   12   22   45                                                  
CONECT   25   10   26   44                                                  
CONECT   26   11   25   48                                                  
CONECT   27   16   32   49                                                  
CONECT   28   12   31   62                                                  
CONECT   29   14   33   63                                                  
CONECT   30   17   34   64                                                  
CONECT   31   19   28   45                                                  
CONECT   32   27   37   50                                                  
CONECT   33   29   35   51                                                  
CONECT   34   30   36   52                                                  
CONECT   35   33   38   53                                                  
CONECT   36   34   39   54                                                  
CONECT   37   32   41   55                                                  
CONECT   38   35   42   56                                                  
CONECT   39   36   43   57                                                  
CONECT   40   19   20   62                                                  
CONECT   41   37   59   60                                                  
CONECT   42   38   58   63                                                  
CONECT   43   39   61   64                                                  
CONECT   44    3    7   23   25                                             
CONECT   45    4    8   24   31                                             
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   39                                                            
CONECT   58   15   42                                                       
CONECT   59   16   41                                                       
CONECT   60   17   41                                                       
CONECT   61   21   43                                                       
CONECT   62   28   40                                                       
CONECT   63   29   42                                                       
CONECT   64   30   43                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END
Download

3D PDB for HMDB0031139 (Chinenoside V)

COMPND    HMDB0031139
HETATM    1  C1  UNL     1      -4.407   2.628  -3.370  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.392   2.665  -1.850  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.352   2.234  -1.107  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.698   1.610  -1.330  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.131   1.658  -2.805  1.00  0.00           C  
HETATM    6  O1  UNL     1      -8.412   1.015  -2.887  1.00  0.00           O  
HETATM    7  C6  UNL     1      -7.709   2.481  -0.652  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.708   2.781   0.750  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.926   3.851   0.857  1.00  0.00           C  
HETATM   10  C9  UNL     1      -8.156   1.802   1.754  1.00  0.00           C  
HETATM   11  O2  UNL     1      -7.696   0.618   2.033  1.00  0.00           O  
HETATM   12  C10 UNL     1      -7.853  -0.426   1.207  1.00  0.00           C  
HETATM   13  O3  UNL     1      -8.854  -1.258   1.902  1.00  0.00           O  
HETATM   14  C11 UNL     1      -9.271  -2.123   0.882  1.00  0.00           C  
HETATM   15  C12 UNL     1     -10.612  -2.722   1.170  1.00  0.00           C  
HETATM   16  O4  UNL     1     -10.641  -3.471   2.352  1.00  0.00           O  
HETATM   17  C13 UNL     1      -8.192  -3.162   0.700  1.00  0.00           C  
HETATM   18  O5  UNL     1      -8.004  -3.825   1.906  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.886  -2.497   0.311  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.837  -2.148  -1.028  1.00  0.00           O  
HETATM   21  C15 UNL     1      -6.604  -1.252   1.130  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.235  -1.598   2.440  1.00  0.00           O  
HETATM   23  O8  UNL     1      -4.980   2.427   0.246  1.00  0.00           O  
HETATM   24  C16 UNL     1      -3.726   2.993   0.372  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.695   2.046   0.926  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.423   2.527   0.247  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.316   1.534   0.395  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.504   1.912   1.618  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.578   0.873   1.725  1.00  0.00           C  
HETATM   30  O9  UNL     1       2.271   0.770   2.717  1.00  0.00           O  
HETATM   31  C22 UNL     1       1.784  -0.048   0.573  1.00  0.00           C  
HETATM   32  C23 UNL     1       3.094  -0.771   0.817  1.00  0.00           C  
HETATM   33  C24 UNL     1       3.867  -1.041  -0.425  1.00  0.00           C  
HETATM   34  O10 UNL     1       4.751  -2.101  -0.248  1.00  0.00           O  
HETATM   35  C25 UNL     1       6.079  -1.709  -0.512  1.00  0.00           C  
HETATM   36  O11 UNL     1       6.812  -1.842   0.638  1.00  0.00           O  
HETATM   37  C26 UNL     1       7.725  -2.896   0.587  1.00  0.00           C  
HETATM   38  C27 UNL     1       8.221  -3.126   1.988  1.00  0.00           C  
HETATM   39  O12 UNL     1       8.856  -2.037   2.540  1.00  0.00           O  
HETATM   40  C28 UNL     1      10.005  -1.662   1.859  1.00  0.00           C  
HETATM   41  O13 UNL     1      11.054  -1.791   2.770  1.00  0.00           O  
HETATM   42  C29 UNL     1      12.004  -0.809   2.700  1.00  0.00           C  
HETATM   43  C30 UNL     1      12.297  -0.477   1.260  1.00  0.00           C  
HETATM   44  O14 UNL     1      13.462   0.266   1.170  1.00  0.00           O  
HETATM   45  C31 UNL     1      11.085   0.299   0.747  1.00  0.00           C  
HETATM   46  O15 UNL     1      11.016   0.049  -0.622  1.00  0.00           O  
HETATM   47  C32 UNL     1       9.817  -0.231   1.388  1.00  0.00           C  
HETATM   48  O16 UNL     1       9.361   0.587   2.414  1.00  0.00           O  
HETATM   49  C33 UNL     1       7.058  -4.170   0.102  1.00  0.00           C  
HETATM   50  O17 UNL     1       8.046  -5.150   0.027  1.00  0.00           O  
HETATM   51  C34 UNL     1       6.500  -3.983  -1.298  1.00  0.00           C  
HETATM   52  O18 UNL     1       5.164  -4.381  -1.289  1.00  0.00           O  
HETATM   53  C35 UNL     1       6.550  -2.531  -1.675  1.00  0.00           C  
HETATM   54  O19 UNL     1       7.776  -2.119  -2.184  1.00  0.00           O  
HETATM   55  C36 UNL     1       2.869  -1.288  -1.544  1.00  0.00           C  
HETATM   56  C37 UNL     1       2.336   0.115  -1.888  1.00  0.00           C  
HETATM   57  C38 UNL     1       1.868   0.831  -0.669  1.00  0.00           C  
HETATM   58  C39 UNL     1       2.967   1.854  -0.331  1.00  0.00           C  
HETATM   59  C40 UNL     1       0.556   1.564  -0.829  1.00  0.00           C  
HETATM   60  C41 UNL     1      -0.271   1.057  -1.961  1.00  0.00           C  
HETATM   61  C42 UNL     1      -1.746   1.384  -1.858  1.00  0.00           C  
HETATM   62  C43 UNL     1      -1.938   2.691  -1.180  1.00  0.00           C  
HETATM   63  C44 UNL     1      -1.143   3.812  -1.825  1.00  0.00           C  
HETATM   64  C45 UNL     1      -3.317   3.200  -1.042  1.00  0.00           C  
HETATM   65  H1  UNL     1      -5.297   3.105  -3.748  1.00  0.00           H  
HETATM   66  H2  UNL     1      -3.467   3.122  -3.744  1.00  0.00           H  
HETATM   67  H3  UNL     1      -4.317   1.607  -3.767  1.00  0.00           H  
HETATM   68  H4  UNL     1      -6.652   0.580  -1.048  1.00  0.00           H  
HETATM   69  H5  UNL     1      -6.512   1.058  -3.463  1.00  0.00           H  
HETATM   70  H6  UNL     1      -7.379   2.687  -3.129  1.00  0.00           H  
HETATM   71  H7  UNL     1      -9.144   1.671  -2.866  1.00  0.00           H  
HETATM   72  H8  UNL     1      -7.734   3.464  -1.241  1.00  0.00           H  
HETATM   73  H9  UNL     1      -8.754   2.048  -0.907  1.00  0.00           H  
HETATM   74  H10 UNL     1      -6.838   3.402   1.117  1.00  0.00           H  
HETATM   75  H11 UNL     1      -8.768   4.605   0.097  1.00  0.00           H  
HETATM   76  H12 UNL     1      -9.005   4.158   1.888  1.00  0.00           H  
HETATM   77  H13 UNL     1      -9.783   3.218   0.579  1.00  0.00           H  
HETATM   78  H14 UNL     1      -9.348   1.734   1.643  1.00  0.00           H  
HETATM   79  H15 UNL     1      -8.199   2.380   2.788  1.00  0.00           H  
HETATM   80  H16 UNL     1      -8.332  -0.174   0.244  1.00  0.00           H  
HETATM   81  H17 UNL     1      -9.389  -1.491  -0.026  1.00  0.00           H  
HETATM   82  H18 UNL     1     -10.986  -3.357   0.349  1.00  0.00           H  
HETATM   83  H19 UNL     1     -11.351  -1.872   1.234  1.00  0.00           H  
HETATM   84  H20 UNL     1     -11.321  -3.064   2.958  1.00  0.00           H  
HETATM   85  H21 UNL     1      -8.441  -3.877  -0.125  1.00  0.00           H  
HETATM   86  H22 UNL     1      -8.623  -4.592   2.004  1.00  0.00           H  
HETATM   87  H23 UNL     1      -6.033  -3.193   0.514  1.00  0.00           H  
HETATM   88  H24 UNL     1      -7.497  -2.637  -1.589  1.00  0.00           H  
HETATM   89  H25 UNL     1      -5.796  -0.688   0.676  1.00  0.00           H  
HETATM   90  H26 UNL     1      -5.327  -2.018   2.393  1.00  0.00           H  
HETATM   91  H27 UNL     1      -3.742   3.954   0.960  1.00  0.00           H  
HETATM   92  H28 UNL     1      -2.963   1.024   0.645  1.00  0.00           H  
HETATM   93  H29 UNL     1      -2.534   2.170   2.019  1.00  0.00           H  
HETATM   94  H30 UNL     1      -1.114   3.471   0.706  1.00  0.00           H  
HETATM   95  H31 UNL     1      -0.691   0.501   0.618  1.00  0.00           H  
HETATM   96  H32 UNL     1      -0.171   1.714   2.503  1.00  0.00           H  
HETATM   97  H33 UNL     1       0.874   2.934   1.610  1.00  0.00           H  
HETATM   98  H34 UNL     1       0.968  -0.785   0.485  1.00  0.00           H  
HETATM   99  H35 UNL     1       2.861  -1.761   1.296  1.00  0.00           H  
HETATM  100  H36 UNL     1       3.721  -0.196   1.524  1.00  0.00           H  
HETATM  101  H37 UNL     1       4.506  -0.154  -0.715  1.00  0.00           H  
HETATM  102  H38 UNL     1       6.115  -0.638  -0.811  1.00  0.00           H  
HETATM  103  H39 UNL     1       8.569  -2.670  -0.075  1.00  0.00           H  
HETATM  104  H40 UNL     1       7.301  -3.292   2.617  1.00  0.00           H  
HETATM  105  H41 UNL     1       8.838  -4.061   2.061  1.00  0.00           H  
HETATM  106  H42 UNL     1      10.185  -2.330   1.015  1.00  0.00           H  
HETATM  107  H43 UNL     1      11.786   0.093   3.315  1.00  0.00           H  
HETATM  108  H44 UNL     1      12.946  -1.231   3.128  1.00  0.00           H  
HETATM  109  H45 UNL     1      12.408  -1.444   0.721  1.00  0.00           H  
HETATM  110  H46 UNL     1      14.214  -0.327   0.922  1.00  0.00           H  
HETATM  111  H47 UNL     1      11.187   1.363   0.971  1.00  0.00           H  
HETATM  112  H48 UNL     1      11.788   0.461  -1.101  1.00  0.00           H  
HETATM  113  H49 UNL     1       9.033  -0.241   0.614  1.00  0.00           H  
HETATM  114  H50 UNL     1       9.220   0.012   3.206  1.00  0.00           H  
HETATM  115  H51 UNL     1       6.276  -4.487   0.804  1.00  0.00           H  
HETATM  116  H52 UNL     1       8.032  -5.740   0.828  1.00  0.00           H  
HETATM  117  H53 UNL     1       7.082  -4.559  -2.045  1.00  0.00           H  
HETATM  118  H54 UNL     1       4.785  -4.439  -0.388  1.00  0.00           H  
HETATM  119  H55 UNL     1       5.776  -2.379  -2.485  1.00  0.00           H  
HETATM  120  H56 UNL     1       7.873  -2.557  -3.076  1.00  0.00           H  
HETATM  121  H57 UNL     1       2.033  -1.870  -1.163  1.00  0.00           H  
HETATM  122  H58 UNL     1       3.339  -1.670  -2.460  1.00  0.00           H  
HETATM  123  H59 UNL     1       1.627  -0.010  -2.698  1.00  0.00           H  
HETATM  124  H60 UNL     1       3.237   0.608  -2.369  1.00  0.00           H  
HETATM  125  H61 UNL     1       3.647   2.024  -1.192  1.00  0.00           H  
HETATM  126  H62 UNL     1       3.518   1.614   0.574  1.00  0.00           H  
HETATM  127  H63 UNL     1       2.482   2.855  -0.160  1.00  0.00           H  
HETATM  128  H64 UNL     1       0.839   2.631  -0.973  1.00  0.00           H  
HETATM  129  H65 UNL     1       0.137   1.340  -2.962  1.00  0.00           H  
HETATM  130  H66 UNL     1      -0.224  -0.073  -1.939  1.00  0.00           H  
HETATM  131  H67 UNL     1      -2.204   0.611  -1.200  1.00  0.00           H  
HETATM  132  H68 UNL     1      -2.126   1.349  -2.886  1.00  0.00           H  
HETATM  133  H69 UNL     1      -1.849   4.552  -2.333  1.00  0.00           H  
HETATM  134  H70 UNL     1      -0.518   3.473  -2.677  1.00  0.00           H  
HETATM  135  H71 UNL     1      -0.618   4.458  -1.094  1.00  0.00           H  
HETATM  136  H72 UNL     1      -3.358   4.338  -1.203  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    3   64
CONECT    3    4   23
CONECT    4    5    7   68
CONECT    5    6   69   70
CONECT    6   71
CONECT    7    8   72   73
CONECT    8    9   10   74
CONECT    9   75   76   77
CONECT   10   11   78   79
CONECT   11   12
CONECT   12   13   21   80
CONECT   13   14
CONECT   14   15   17   81
CONECT   15   16   82   83
CONECT   16   84
CONECT   17   18   19   85
CONECT   18   86
CONECT   19   20   21   87
CONECT   20   88
CONECT   21   22   89
CONECT   22   90
CONECT   23   24
CONECT   24   25   64   91
CONECT   25   26   92   93
CONECT   26   27   62   94
CONECT   27   28   59   95
CONECT   28   29   96   97
CONECT   29   30   30   31
CONECT   31   32   57   98
CONECT   32   33   99  100
CONECT   33   34   55  101
CONECT   34   35
CONECT   35   36   53  102
CONECT   36   37
CONECT   37   38   49  103
CONECT   38   39  104  105
CONECT   39   40
CONECT   40   41   47  106
CONECT   41   42
CONECT   42   43  107  108
CONECT   43   44   45  109
CONECT   44  110
CONECT   45   46   47  111
CONECT   46  112
CONECT   47   48  113
CONECT   48  114
CONECT   49   50   51  115
CONECT   50  116
CONECT   51   52   53  117
CONECT   52  118
CONECT   53   54  119
CONECT   54  120
CONECT   55   56  121  122
CONECT   56   57  123  124
CONECT   57   58   59
CONECT   58  125  126  127
CONECT   59   60  128
CONECT   60   61  129  130
CONECT   61   62  131  132
CONECT   62   63   64
CONECT   63  133  134  135
CONECT   64  136
END
Download

SMILES for HMDB0031139 (Chinenoside V)

CC(COC1OC(CO)C(O)C(O)C1O)CC(CO)C1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)O1
Download

INCHI for HMDB0031139 (Chinenoside V)

InChI=1S/C45H72O19/c1-18(15-58-42-38(56)35(53)33(51)29(14-47)63-42)9-20(13-46)40-19(2)31-28(62-40)12-24-22-11-26(48)25-10-21(5-7-44(25,3)23(22)6-8-45(24,31)4)61-43-39(57)36(54)34(52)30(64-43)17-60-41-37(55)32(50)27(49)16-59-41/h18,20-25,27-39,41-43,46-47,49-57H,5-17H2,1-4H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
26-O-beta-Glucopyranosyl-3 beta,26-dihydroxy-23-hydroxymethyl-25(R)-5alpha-furost-20(22)-en-6-one 3-O-alpha-arabinopyranosyl(1-6)-beta-glucopyranosideMeSH
Chinenoside VMeSH
Chemical FormulaC45H72O19
Average Molecular Weight917.0418
Monoisotopic Molecular Weight916.466780122
IUPAC Name6-(1-hydroxy-4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentan-2-yl)-7,9,13-trimethyl-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one
Traditional Name6-(1-hydroxy-4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentan-2-yl)-7,9,13-trimethyl-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-19-one
CAS Registry Number170739-22-7
SMILES
CC(COC1OC(CO)C(O)C(O)C1O)CC(CO)C1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)O1
InChI Identifier
InChI=1S/C45H72O19/c1-18(15-58-42-38(56)35(53)33(51)29(14-47)63-42)9-20(13-46)40-19(2)31-28(62-40)12-24-22-11-26(48)25-10-21(5-7-44(25,3)23(22)6-8-45(24,31)4)61-43-39(57)36(54)34(52)30(64-43)17-60-41-37(55)32(50)27(49)16-59-41/h18,20-25,27-39,41-43,46-47,49-57H,5-17H2,1-4H3
InChI KeyWDTQKOJLOMDSGJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative ParentsNot Available
SubstituentsNot Available
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 Point216 - 218 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP-1.4ALOGPS
logP-2.4ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area304.21 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity220.84 m³·mol⁻¹ChemAxon
Polarizability96.81 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]-334.17230932474
DeepCCS[M+Na]+308.1230932474
AllCCS[M+H]+285.332859911
AllCCS[M+H-H2O]+285.732859911
AllCCS[M+NH4]+284.932859911
AllCCS[M+Na]+284.732859911
AllCCS[M-H]-275.732859911
AllCCS[M+Na-2H]-281.632859911
AllCCS[M+HCOO]-288.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 10V, Positive-QTOFsplash10-052k-0200219571-575f5da63f51b8cd24112015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 20V, Positive-QTOFsplash10-0a4i-0200509410-36c1e05bf4ee355d27392015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 40V, Positive-QTOFsplash10-0btc-3615709020-88f11d19baaa50b94c522015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 10V, Negative-QTOFsplash10-0fr2-1920006465-8b23f27c165801f2cfea2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 20V, Negative-QTOFsplash10-007k-3900115140-b90f97fe70e7a3913d872015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 40V, Negative-QTOFsplash10-006y-8900256010-c039049ca71a61b6f8fe2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 10V, Negative-QTOFsplash10-014i-0600000259-78f67b01b34fdb8ca7af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 20V, Negative-QTOFsplash10-066u-6000001961-b2875bc09d2deeb0b3c32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 40V, Negative-QTOFsplash10-0adl-8100000930-389421a45e4f3aff61562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 10V, Positive-QTOFsplash10-014r-0100002912-b486edce504856dd9fef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 20V, Positive-QTOFsplash10-05n0-0100426902-46af1b1f10352e8fd4322021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside V 40V, Positive-QTOFsplash10-014r-7700084921-58eb5f895a4ab8cb262c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB003151
KNApSAcK IDC00024133
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751143
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.