Hmdb loader

Showing metabocard for Quinquenoside III (HMDB0032816)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:00 UTC
Update Date2022-03-07 02:53:28 UTC
HMDB IDHMDB0032816
Secondary Accession Numbers
  • HMDB32816
Metabolite Identification
Common NameQuinquenoside III
DescriptionQuinquenoside III belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Quinquenoside III.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032816 (Quinquenoside III)

  Mrv0541 05061306432D          

 69 75  0  0  0  0            999 V2000
    5.5956    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    2.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    2.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    2.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971    2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -1.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -0.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -3.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -3.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -4.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759   -2.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471   -2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273   -2.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -2.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777   -3.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -1.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    4.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    4.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    3.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    5.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    6.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374    0.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 48  1  0  0  0  0
 34 35  1  0  0  0  0
 35 67  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 50  1  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 50  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 65  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 60 63  1  0  0  0  0
 61 62  1  0  0  0  0
 65 66  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032816 (Quinquenoside III)

HMDB0032816
     RDKit          3D
Quinquenoside III
153159  0  0  0  0  0  0  0  0999 V2000
    7.7358    2.2013    7.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    1.2201    6.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    0.0869    6.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620    1.5003    4.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    0.4359    4.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    0.7981    2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -0.2910    1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    0.0817    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406    0.3827    1.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -0.2742    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    0.7455    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    0.3427    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -0.5975    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.2407    2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.7183    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -2.8356    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -2.7486   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -2.3143    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -3.5928    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.2374    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.2579    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.6034    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.4482    0.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -0.7744   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -0.4586   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1210   -0.1289   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    0.1243   -3.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457   -1.0343   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6145   -1.5268   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8225   -2.4126   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7668   -3.6452   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0359   -4.4644   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663   -4.2782    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    1.0938   -1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654    1.7244   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1798    2.0911   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883    3.2411    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562    3.2934    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896    4.4523    2.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1246    4.4888   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    5.4934   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275    4.0801   -2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2559    5.1420   -3.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652    3.0553   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    3.4814   -2.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -1.4541   -2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.9334   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -2.1457   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -3.3164   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -1.2609    2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.7119    3.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -2.5092    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635    1.2763    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.3075   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.0548   -2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2705   -0.1370   -2.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189   -0.5671   -3.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070   -1.8638   -3.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528   -1.5487   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838    0.4724   -3.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.0689   -4.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846    1.7688   -4.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565    2.7151   -4.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921    2.2108   -3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    2.6097   -3.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    2.4800    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443    2.9963    0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929    2.0455    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    3.0775    3.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    2.2297    8.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092    3.1883    6.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452    1.8372    7.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298   -0.4346    4.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    0.0977    4.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628    1.0599    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -0.6659    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -0.8899    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    1.1705   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    1.6485    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    0.1094   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    1.2972    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    0.9534    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    0.8812    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -0.4236    3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -2.1425    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -2.8751    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -3.8287    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -2.2035   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -3.8043   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -3.4018    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -3.8052    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -4.4645    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -1.7403    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -0.0115    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.7091    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -1.5210    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    1.2968    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -0.1571   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.5341   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    0.8145   -3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0687    0.4258   -4.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367   -0.8505   -4.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -1.9560   -2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -0.5927   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -2.0914   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8067   -0.6471    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7143   -2.0013   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9062   -3.7857   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0578   -5.1257    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9647   -5.0167   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454   -4.6234   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053   -5.1872    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -3.6466    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652    1.2820   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778    3.1450    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    2.4397    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2409    3.1798    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367    5.0516    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0797    4.8139   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    5.4062    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218    3.5777   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8677    5.8561   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2606    2.8900   -3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494    4.4380   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195   -2.2436   -3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -0.9580   -3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -1.0483   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8462   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815   -4.1372   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -3.6726    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -3.2379   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -1.2206    3.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -0.8720    4.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    0.3608    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -2.5330    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -3.4323    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -2.4809    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.0813    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    0.9257   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -0.8314   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764   -2.5545   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228   -2.3245   -3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318   -2.4017   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    0.5727   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0007   -0.8733   -5.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.5900   -5.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    2.9100   -5.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    3.0797   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    1.8027   -3.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    3.2499    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    2.8188   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    2.0195    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608    3.1311    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 26 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 15 50  1  0
 50 51  1  0
 50 52  1  0
  8 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 53 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68  6  1  0
 50 10  1  0
 64 55  1  0
 20 13  1  0
 48 24  1  0
 48 18  1  0
 44 35  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  8 76  1  0
 10 77  1  0
 11 78  1  0
 11 79  1  0
 12 80  1  0
 12 81  1  0
 14 82  1  0
 14 83  1  0
 14 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 19 90  1  0
 19 91  1  0
 19 92  1  0
 20 93  1  0
 21 94  1  0
 21 95  1  0
 22 96  1  0
 23 97  1  0
 24 98  1  0
 25 99  1  0
 27100  1  0
 27101  1  0
 27102  1  0
 28103  1  0
 28104  1  0
 29105  1  0
 29106  1  0
 30107  1  0
 32108  1  0
 32109  1  0
 32110  1  0
 33111  1  0
 33112  1  0
 33113  1  0
 35114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 40119  1  0
 41120  1  0
 42121  1  0
 43122  1  0
 44123  1  0
 45124  1  0
 46125  1  0
 46126  1  0
 47127  1  0
 47128  1  0
 49129  1  0
 49130  1  0
 49131  1  0
 51132  1  0
 51133  1  0
 51134  1  0
 52135  1  0
 52136  1  0
 52137  1  0
 53138  1  0
 55139  1  0
 57140  1  0
 58141  1  0
 58142  1  0
 59143  1  0
 60144  1  0
 61145  1  0
 62146  1  0
 63147  1  0
 64148  1  0
 65149  1  0
 66150  1  0
 67151  1  0
 68152  1  0
 69153  1  0
M  END
Download

3D SDF for HMDB0032816 (Quinquenoside III)

  Mrv0541 05061306432D          

 69 75  0  0  0  0            999 V2000
    5.5956    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    2.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    2.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    2.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971    2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -1.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -0.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -3.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -3.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -4.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759   -2.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471   -2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273   -2.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -2.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777   -3.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -1.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    4.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    4.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    3.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    5.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    6.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374    0.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 48  1  0  0  0  0
 34 35  1  0  0  0  0
 35 67  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 50  1  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 50  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 65  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 60 63  1  0  0  0  0
 61 62  1  0  0  0  0
 65 66  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032816

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3

> <INCHI_KEY>
PXHNTRFQGHWVGX-UHFFFAOYSA-N

> <FORMULA>
C50H84O19

> <MOLECULAR_WEIGHT>
989.1906

> <EXACT_MASS>
988.560680506

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
108.0440619799507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4-dihydroxy-6-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.6605562783333349

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31310392669613

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847106882003335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
243.6273000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4-dihydroxy-6-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032816 (Quinquenoside III)

HMDB0032816
     RDKit          3D
Quinquenoside III
153159  0  0  0  0  0  0  0  0999 V2000
    7.7358    2.2013    7.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    1.2201    6.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    0.0869    6.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620    1.5003    4.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    0.4359    4.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    0.7981    2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -0.2910    1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    0.0817    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406    0.3827    1.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -0.2742    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    0.7455    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    0.3427    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -0.5975    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.2407    2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.7183    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -2.8356    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -2.7486   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -2.3143    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -3.5928    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.2374    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.2579    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.6034    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.4482    0.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -0.7744   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -0.4586   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1210   -0.1289   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    0.1243   -3.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457   -1.0343   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6145   -1.5268   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8225   -2.4126   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7668   -3.6452   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0359   -4.4644   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663   -4.2782    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    1.0938   -1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654    1.7244   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1798    2.0911   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883    3.2411    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562    3.2934    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896    4.4523    2.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1246    4.4888   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    5.4934   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275    4.0801   -2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2559    5.1420   -3.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652    3.0553   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    3.4814   -2.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -1.4541   -2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.9334   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -2.1457   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -3.3164   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -1.2609    2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.7119    3.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -2.5092    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635    1.2763    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.3075   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.0548   -2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2705   -0.1370   -2.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189   -0.5671   -3.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070   -1.8638   -3.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528   -1.5487   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838    0.4724   -3.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.0689   -4.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846    1.7688   -4.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565    2.7151   -4.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921    2.2108   -3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    2.6097   -3.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    2.4800    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443    2.9963    0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929    2.0455    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    3.0775    3.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    2.2297    8.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092    3.1883    6.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452    1.8372    7.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298   -0.4346    4.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    0.0977    4.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628    1.0599    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -0.6659    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -0.8899    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    1.1705   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    1.6485    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    0.1094   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    1.2972    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    0.9534    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    0.8812    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -0.4236    3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -2.1425    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -2.8751    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -3.8287    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -2.2035   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -3.8043   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -3.4018    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -3.8052    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -4.4645    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -1.7403    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -0.0115    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.7091    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -1.5210    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    1.2968    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -0.1571   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.5341   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    0.8145   -3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0687    0.4258   -4.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367   -0.8505   -4.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -1.9560   -2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -0.5927   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -2.0914   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8067   -0.6471    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7143   -2.0013   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9062   -3.7857   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0578   -5.1257    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9647   -5.0167   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454   -4.6234   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053   -5.1872    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -3.6466    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652    1.2820   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778    3.1450    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    2.4397    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2409    3.1798    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367    5.0516    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0797    4.8139   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    5.4062    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218    3.5777   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8677    5.8561   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2606    2.8900   -3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494    4.4380   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195   -2.2436   -3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -0.9580   -3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -1.0483   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8462   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815   -4.1372   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -3.6726    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -3.2379   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -1.2206    3.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -0.8720    4.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    0.3608    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -2.5330    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -3.4323    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -2.4809    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.0813    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    0.9257   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -0.8314   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764   -2.5545   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228   -2.3245   -3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318   -2.4017   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    0.5727   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0007   -0.8733   -5.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.5900   -5.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    2.9100   -5.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    3.0797   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    1.8027   -3.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    3.2499    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    2.8188   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    2.0195    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608    3.1311    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 26 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 15 50  1  0
 50 51  1  0
 50 52  1  0
  8 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 53 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68  6  1  0
 50 10  1  0
 64 55  1  0
 20 13  1  0
 48 24  1  0
 48 18  1  0
 44 35  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  8 76  1  0
 10 77  1  0
 11 78  1  0
 11 79  1  0
 12 80  1  0
 12 81  1  0
 14 82  1  0
 14 83  1  0
 14 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 19 90  1  0
 19 91  1  0
 19 92  1  0
 20 93  1  0
 21 94  1  0
 21 95  1  0
 22 96  1  0
 23 97  1  0
 24 98  1  0
 25 99  1  0
 27100  1  0
 27101  1  0
 27102  1  0
 28103  1  0
 28104  1  0
 29105  1  0
 29106  1  0
 30107  1  0
 32108  1  0
 32109  1  0
 32110  1  0
 33111  1  0
 33112  1  0
 33113  1  0
 35114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 40119  1  0
 41120  1  0
 42121  1  0
 43122  1  0
 44123  1  0
 45124  1  0
 46125  1  0
 46126  1  0
 47127  1  0
 47128  1  0
 49129  1  0
 49130  1  0
 49131  1  0
 51132  1  0
 51133  1  0
 51134  1  0
 52135  1  0
 52136  1  0
 52137  1  0
 53138  1  0
 55139  1  0
 57140  1  0
 58141  1  0
 58142  1  0
 59143  1  0
 60144  1  0
 61145  1  0
 62146  1  0
 63147  1  0
 64148  1  0
 65149  1  0
 66150  1  0
 67151  1  0
 68152  1  0
 69153  1  0
M  END
Download

PDB for HMDB0032816 (Quinquenoside III)

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      10.445   3.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.987   4.326   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.829   3.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.371   3.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.913   4.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.186  -1.018   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.385   0.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.843  -0.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.765   1.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.876   2.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.405   1.890   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.081   2.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.738   1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.718   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.041  -0.402   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.002  -1.615   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.882   4.218   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.021  -1.942   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.678  -2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.354  -1.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.374  -0.367   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.394   1.173   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.866   5.264   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.302   6.357   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.603   4.846   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.061   4.351   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.949   0.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.293  -0.332   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.313  -1.872   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.657  -2.625   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.980  -1.838   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.960  -0.298   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.284   0.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.263   2.030   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.920   2.782   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.384  -7.210   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.708  -6.422   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.051  -7.175   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.071  -8.715   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.022  -4.813   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.678  -4.060   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.355  -4.848   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.011  -4.095   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.687  -4.882   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.344  -4.130   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.324  -2.590   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.647  -1.803   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.627  -0.263   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.951   0.525   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.375  -6.388   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -11.718  -7.140   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.991  -2.555   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.284  -4.029   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.990  -2.660   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.730  -4.010   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.850   6.422   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.345   7.880   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.330   9.037   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.819   8.737   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.324   7.279   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.340   6.121   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.625   4.828   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.814   6.978   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.804   9.895   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.825  10.496   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.809  11.654   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -3.596   1.995   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -3.616   0.455   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.253   2.747   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   23                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15    7   14   16   18                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   54                                                  
CONECT   21   14   20   22   27                                             
CONECT   22   21                                                            
CONECT   23    4   56                                                       
CONECT   24   25                                                            
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   54                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   67                                                       
CONECT   36   37                                                            
CONECT   37   36   38   44                                                  
CONECT   38   37   39   50                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   37   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   31   45   47                                                  
CONECT   47   46   48   52                                                  
CONECT   48   33   47   49                                                  
CONECT   49   48                                                            
CONECT   50   38   42   51                                                  
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   54                                                            
CONECT   54   20   29   53   55                                             
CONECT   55   54                                                            
CONECT   56   23   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   56   60   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   58   66                                                       
CONECT   66   65                                                            
CONECT   67   35   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END
Download

3D PDB for HMDB0032816 (Quinquenoside III)

COMPND    HMDB0032816
HETATM    1  C1  UNL     1       7.736   2.201   7.173  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.243   1.220   6.195  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.886   0.087   6.650  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.162   1.500   4.815  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.666   0.436   4.025  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.604   0.798   2.553  1.00  0.00           C  
HETATM    7  O3  UNL     1       6.120  -0.291   1.847  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.207   0.082   0.860  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.041   0.383   1.491  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.918  -0.274   0.981  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.925   0.745   0.624  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.499   0.343   0.519  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.111  -0.597   1.560  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.010   0.241   2.855  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.072  -1.718   1.865  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.011  -2.836   0.852  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.090  -2.749  -0.145  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.419  -2.314   0.455  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.845  -3.593   1.232  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.275  -1.237   1.463  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.386  -0.258   1.617  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.609  -0.603   0.740  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.476   0.448   0.974  1.00  0.00           O  
HETATM   24  C19 UNL     1      -3.114  -0.774  -0.606  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.730  -0.459  -1.841  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.121  -0.129  -2.169  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.087   0.124  -3.708  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.246  -1.034  -2.002  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.615  -1.527  -0.632  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.823  -2.413  -0.718  1.00  0.00           C  
HETATM   31  C26 UNL     1      -7.767  -3.645  -0.281  1.00  0.00           C  
HETATM   32  C27 UNL     1      -9.036  -4.464  -0.409  1.00  0.00           C  
HETATM   33  C28 UNL     1      -6.566  -4.278   0.322  1.00  0.00           C  
HETATM   34  O6  UNL     1      -5.406   1.094  -1.621  1.00  0.00           O  
HETATM   35  C29 UNL     1      -6.565   1.724  -1.764  1.00  0.00           C  
HETATM   36  O7  UNL     1      -7.180   2.091  -0.554  1.00  0.00           O  
HETATM   37  C30 UNL     1      -6.688   3.241   0.003  1.00  0.00           C  
HETATM   38  C31 UNL     1      -7.156   3.293   1.465  1.00  0.00           C  
HETATM   39  O8  UNL     1      -6.690   4.452   2.085  1.00  0.00           O  
HETATM   40  C32 UNL     1      -7.125   4.489  -0.714  1.00  0.00           C  
HETATM   41  O9  UNL     1      -6.201   5.493  -0.563  1.00  0.00           O  
HETATM   42  C33 UNL     1      -7.327   4.080  -2.168  1.00  0.00           C  
HETATM   43  O10 UNL     1      -7.256   5.142  -3.042  1.00  0.00           O  
HETATM   44  C34 UNL     1      -6.265   3.055  -2.488  1.00  0.00           C  
HETATM   45  O11 UNL     1      -5.010   3.481  -2.134  1.00  0.00           O  
HETATM   46  C35 UNL     1      -3.068  -1.454  -2.814  1.00  0.00           C  
HETATM   47  C36 UNL     1      -1.820  -1.933  -2.046  1.00  0.00           C  
HETATM   48  C37 UNL     1      -2.411  -2.146  -0.644  1.00  0.00           C  
HETATM   49  C38 UNL     1      -3.295  -3.316  -0.771  1.00  0.00           C  
HETATM   50  C39 UNL     1       2.487  -1.261   2.040  1.00  0.00           C  
HETATM   51  C40 UNL     1       2.808  -0.712   3.409  1.00  0.00           C  
HETATM   52  C41 UNL     1       3.370  -2.509   1.871  1.00  0.00           C  
HETATM   53  C42 UNL     1       5.863   1.276   0.144  1.00  0.00           C  
HETATM   54  O12 UNL     1       5.426   1.307  -1.160  1.00  0.00           O  
HETATM   55  C43 UNL     1       6.435   1.055  -2.078  1.00  0.00           C  
HETATM   56  O13 UNL     1       6.270  -0.137  -2.737  1.00  0.00           O  
HETATM   57  C44 UNL     1       7.219  -0.567  -3.592  1.00  0.00           C  
HETATM   58  C45 UNL     1       7.807  -1.864  -3.046  1.00  0.00           C  
HETATM   59  O14 UNL     1       8.353  -1.549  -1.782  1.00  0.00           O  
HETATM   60  C46 UNL     1       8.284   0.472  -3.798  1.00  0.00           C  
HETATM   61  O15 UNL     1       9.100   0.069  -4.850  1.00  0.00           O  
HETATM   62  C47 UNL     1       7.585   1.769  -4.158  1.00  0.00           C  
HETATM   63  O16 UNL     1       8.557   2.715  -4.434  1.00  0.00           O  
HETATM   64  C48 UNL     1       6.692   2.211  -3.014  1.00  0.00           C  
HETATM   65  O17 UNL     1       5.485   2.610  -3.559  1.00  0.00           O  
HETATM   66  C49 UNL     1       5.604   2.480   0.972  1.00  0.00           C  
HETATM   67  O18 UNL     1       4.344   2.996   0.762  1.00  0.00           O  
HETATM   68  C50 UNL     1       5.793   2.045   2.432  1.00  0.00           C  
HETATM   69  O19 UNL     1       6.548   3.077   3.036  1.00  0.00           O  
HETATM   70  H1  UNL     1       7.062   2.230   8.079  1.00  0.00           H  
HETATM   71  H2  UNL     1       7.809   3.188   6.721  1.00  0.00           H  
HETATM   72  H3  UNL     1       8.745   1.837   7.519  1.00  0.00           H  
HETATM   73  H4  UNL     1       7.330  -0.435   4.206  1.00  0.00           H  
HETATM   74  H5  UNL     1       5.657   0.098   4.391  1.00  0.00           H  
HETATM   75  H6  UNL     1       7.663   1.060   2.269  1.00  0.00           H  
HETATM   76  H7  UNL     1       5.112  -0.666   0.046  1.00  0.00           H  
HETATM   77  H8  UNL     1       3.201  -0.890   0.085  1.00  0.00           H  
HETATM   78  H9  UNL     1       2.224   1.170  -0.383  1.00  0.00           H  
HETATM   79  H10 UNL     1       2.017   1.648   1.304  1.00  0.00           H  
HETATM   80  H11 UNL     1       0.259   0.109  -0.533  1.00  0.00           H  
HETATM   81  H12 UNL     1      -0.097   1.297   0.688  1.00  0.00           H  
HETATM   82  H13 UNL     1      -0.868   0.953   2.774  1.00  0.00           H  
HETATM   83  H14 UNL     1       0.867   0.881   3.015  1.00  0.00           H  
HETATM   84  H15 UNL     1      -0.275  -0.424   3.701  1.00  0.00           H  
HETATM   85  H16 UNL     1       0.749  -2.143   2.837  1.00  0.00           H  
HETATM   86  H17 UNL     1       1.958  -2.875   0.233  1.00  0.00           H  
HETATM   87  H18 UNL     1       0.978  -3.829   1.352  1.00  0.00           H  
HETATM   88  H19 UNL     1       0.212  -2.203  -1.030  1.00  0.00           H  
HETATM   89  H20 UNL     1      -0.246  -3.804  -0.535  1.00  0.00           H  
HETATM   90  H21 UNL     1      -2.682  -3.402   1.899  1.00  0.00           H  
HETATM   91  H22 UNL     1      -0.970  -3.805   1.925  1.00  0.00           H  
HETATM   92  H23 UNL     1      -1.895  -4.465   0.589  1.00  0.00           H  
HETATM   93  H24 UNL     1      -1.274  -1.740   2.494  1.00  0.00           H  
HETATM   94  H25 UNL     1      -2.706  -0.011   2.621  1.00  0.00           H  
HETATM   95  H26 UNL     1      -2.040   0.709   1.141  1.00  0.00           H  
HETATM   96  H27 UNL     1      -4.016  -1.521   1.262  1.00  0.00           H  
HETATM   97  H28 UNL     1      -4.026   1.297   1.153  1.00  0.00           H  
HETATM   98  H29 UNL     1      -2.113  -0.157  -0.634  1.00  0.00           H  
HETATM   99  H30 UNL     1      -3.247   0.534  -2.230  1.00  0.00           H  
HETATM  100  H31 UNL     1      -4.257   0.814  -3.950  1.00  0.00           H  
HETATM  101  H32 UNL     1      -6.069   0.426  -4.067  1.00  0.00           H  
HETATM  102  H33 UNL     1      -4.837  -0.851  -4.175  1.00  0.00           H  
HETATM  103  H34 UNL     1      -6.155  -1.956  -2.711  1.00  0.00           H  
HETATM  104  H35 UNL     1      -7.175  -0.593  -2.414  1.00  0.00           H  
HETATM  105  H36 UNL     1      -5.773  -2.091  -0.215  1.00  0.00           H  
HETATM  106  H37 UNL     1      -6.807  -0.647   0.010  1.00  0.00           H  
HETATM  107  H38 UNL     1      -8.714  -2.001  -1.144  1.00  0.00           H  
HETATM  108  H39 UNL     1      -9.906  -3.786  -0.350  1.00  0.00           H  
HETATM  109  H40 UNL     1      -9.058  -5.126   0.489  1.00  0.00           H  
HETATM  110  H41 UNL     1      -8.965  -5.017  -1.349  1.00  0.00           H  
HETATM  111  H42 UNL     1      -5.845  -4.623  -0.445  1.00  0.00           H  
HETATM  112  H43 UNL     1      -6.905  -5.187   0.869  1.00  0.00           H  
HETATM  113  H44 UNL     1      -6.030  -3.647   1.040  1.00  0.00           H  
HETATM  114  H45 UNL     1      -7.365   1.282  -2.388  1.00  0.00           H  
HETATM  115  H46 UNL     1      -5.578   3.145   0.088  1.00  0.00           H  
HETATM  116  H47 UNL     1      -6.704   2.440   2.035  1.00  0.00           H  
HETATM  117  H48 UNL     1      -8.241   3.180   1.464  1.00  0.00           H  
HETATM  118  H49 UNL     1      -7.437   5.052   2.394  1.00  0.00           H  
HETATM  119  H50 UNL     1      -8.080   4.814  -0.253  1.00  0.00           H  
HETATM  120  H51 UNL     1      -5.601   5.406   0.219  1.00  0.00           H  
HETATM  121  H52 UNL     1      -8.322   3.578  -2.214  1.00  0.00           H  
HETATM  122  H53 UNL     1      -7.868   5.856  -2.678  1.00  0.00           H  
HETATM  123  H54 UNL     1      -6.261   2.890  -3.587  1.00  0.00           H  
HETATM  124  H55 UNL     1      -4.849   4.438  -2.151  1.00  0.00           H  
HETATM  125  H56 UNL     1      -3.720  -2.244  -3.148  1.00  0.00           H  
HETATM  126  H57 UNL     1      -2.706  -0.958  -3.744  1.00  0.00           H  
HETATM  127  H58 UNL     1      -1.149  -1.048  -2.084  1.00  0.00           H  
HETATM  128  H59 UNL     1      -1.429  -2.846  -2.475  1.00  0.00           H  
HETATM  129  H60 UNL     1      -2.681  -4.137  -1.251  1.00  0.00           H  
HETATM  130  H61 UNL     1      -3.737  -3.673   0.187  1.00  0.00           H  
HETATM  131  H62 UNL     1      -4.146  -3.238  -1.474  1.00  0.00           H  
HETATM  132  H63 UNL     1       3.712  -1.221   3.871  1.00  0.00           H  
HETATM  133  H64 UNL     1       2.023  -0.872   4.158  1.00  0.00           H  
HETATM  134  H65 UNL     1       3.164   0.361   3.359  1.00  0.00           H  
HETATM  135  H66 UNL     1       3.856  -2.533   0.884  1.00  0.00           H  
HETATM  136  H67 UNL     1       2.813  -3.432   2.131  1.00  0.00           H  
HETATM  137  H68 UNL     1       4.226  -2.481   2.605  1.00  0.00           H  
HETATM  138  H69 UNL     1       6.964   1.081   0.137  1.00  0.00           H  
HETATM  139  H70 UNL     1       7.369   0.926  -1.477  1.00  0.00           H  
HETATM  140  H71 UNL     1       6.835  -0.831  -4.609  1.00  0.00           H  
HETATM  141  H72 UNL     1       6.976  -2.554  -2.852  1.00  0.00           H  
HETATM  142  H73 UNL     1       8.523  -2.324  -3.723  1.00  0.00           H  
HETATM  143  H74 UNL     1       8.632  -2.402  -1.372  1.00  0.00           H  
HETATM  144  H75 UNL     1       8.848   0.573  -2.836  1.00  0.00           H  
HETATM  145  H76 UNL     1       9.001  -0.873  -5.070  1.00  0.00           H  
HETATM  146  H77 UNL     1       7.000   1.590  -5.073  1.00  0.00           H  
HETATM  147  H78 UNL     1       8.639   2.910  -5.404  1.00  0.00           H  
HETATM  148  H79 UNL     1       7.163   3.080  -2.538  1.00  0.00           H  
HETATM  149  H80 UNL     1       4.897   1.803  -3.645  1.00  0.00           H  
HETATM  150  H81 UNL     1       6.376   3.250   0.690  1.00  0.00           H  
HETATM  151  H82 UNL     1       4.091   2.819  -0.192  1.00  0.00           H  
HETATM  152  H83 UNL     1       4.840   2.020   2.976  1.00  0.00           H  
HETATM  153  H84 UNL     1       7.461   3.131   2.649  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   73   74
CONECT    6    7   68   75
CONECT    7    8
CONECT    8    9   53   76
CONECT    9   10
CONECT   10   11   50   77
CONECT   11   12   78   79
CONECT   12   13   80   81
CONECT   13   14   15   20
CONECT   14   82   83   84
CONECT   15   16   50   85
CONECT   16   17   86   87
CONECT   17   18   88   89
CONECT   18   19   20   48
CONECT   19   90   91   92
CONECT   20   21   93
CONECT   21   22   94   95
CONECT   22   23   24   96
CONECT   23   97
CONECT   24   25   48   98
CONECT   25   26   46   99
CONECT   26   27   28   34
CONECT   27  100  101  102
CONECT   28   29  103  104
CONECT   29   30  105  106
CONECT   30   31   31  107
CONECT   31   32   33
CONECT   32  108  109  110
CONECT   33  111  112  113
CONECT   34   35
CONECT   35   36   44  114
CONECT   36   37
CONECT   37   38   40  115
CONECT   38   39  116  117
CONECT   39  118
CONECT   40   41   42  119
CONECT   41  120
CONECT   42   43   44  121
CONECT   43  122
CONECT   44   45  123
CONECT   45  124
CONECT   46   47  125  126
CONECT   47   48  127  128
CONECT   48   49
CONECT   49  129  130  131
CONECT   50   51   52
CONECT   51  132  133  134
CONECT   52  135  136  137
CONECT   53   54   66  138
CONECT   54   55
CONECT   55   56   64  139
CONECT   56   57
CONECT   57   58   60  140
CONECT   58   59  141  142
CONECT   59  143
CONECT   60   61   62  144
CONECT   61  145
CONECT   62   63   64  146
CONECT   63  147
CONECT   64   65  148
CONECT   65  149
CONECT   66   67   68  150
CONECT   67  151
CONECT   68   69  152
CONECT   69  153
END
Download

SMILES for HMDB0032816 (Quinquenoside III)

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
Download

INCHI for HMDB0032816 (Quinquenoside III)

InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(3,4-Dihydroxy-6-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetic acidGenerator
Chemical FormulaC50H84O19
Average Molecular Weight989.1906
Monoisotopic Molecular Weight988.560680506
IUPAC Name(3,4-dihydroxy-6-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate
Traditional Name(3,4-dihydroxy-6-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate
CAS Registry Number208764-53-8
SMILES
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
InChI Identifier
InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3
InChI KeyPXHNTRFQGHWVGX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroidal glycoside
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Primary 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 roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point167 - 169 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 10V, Positive-QTOFsplash10-0ab9-1100208298-f91e168a03179826814e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 20V, Positive-QTOFsplash10-0a4i-0100509240-d13da827a14424688d3d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 40V, Positive-QTOFsplash10-0bt9-3210809032-5eb2bcaa597f842f8dce2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 10V, Negative-QTOFsplash10-0a4i-9300004156-39c5554c82a39e8dd4332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 20V, Negative-QTOFsplash10-0a6r-9500106152-543965c4dd4023edd3fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 40V, Negative-QTOFsplash10-0a4i-9700304000-8b1e02926eec4c68c2e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 10V, Negative-QTOFsplash10-000i-0000000019-9eb396ec70d21a98d5872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 20V, Negative-QTOFsplash10-0a4i-9100000048-f8d33419445ce35d39212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 40V, Negative-QTOFsplash10-0a4i-9100000152-1038c8a4c82318419fdd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 10V, Positive-QTOFsplash10-0a73-0300413955-c620d4ee4b6adcd10ea82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 20V, Positive-QTOFsplash10-05ra-3420615229-25abd09eb843793c01fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside III 40V, Positive-QTOFsplash10-000j-7901100143-448fdcf639189060ea292021-09-24Wishart 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 IDFDB010790
KNApSAcK IDC00031118
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85212395
PDB IDNot Available
ChEBI ID191596
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.