Hmdb loader

Showing metabocard for Notoginsenoside H (HMDB0032068)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:34 UTC
Update Date2022-03-07 02:53:14 UTC
HMDB IDHMDB0032068
Secondary Accession Numbers
  • HMDB32068
Metabolite Identification
Common NameNotoginsenoside H
DescriptionNotoginsenoside H 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 Notoginsenoside H.
Structure
Data?1563862214
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032068 (Notoginsenoside H)


  Mrv0541 02241207442D          

 66 72  0  0  0  0            999 V2000
   -3.6077   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -1.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -4.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -5.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -5.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -2.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -4.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -4.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    3.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    4.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    4.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    5.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    4.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    5.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    5.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  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
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 26 56  1  0  0  0  0
 27 36  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  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
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  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 62  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 65  1  0  0  0  0
 61 66  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032068 (Notoginsenoside H)

HMDB0032068
     RDKit          3D
Notoginsenoside H
146152  0  0  0  0  0  0  0  0999 V2000
   -8.8609   -0.9555    2.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6867   -0.3824    3.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9473    1.0808    3.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284   -0.9769    4.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056   -0.6810    2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395   -0.0518    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -0.3433    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    0.7752    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    1.2236    2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    1.7335   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    2.5780    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482    2.5425   -1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0338    3.3351   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2091    2.7529   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3210    3.6023   -0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    4.7852   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9990    5.2957   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421    4.9477    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531    6.2498    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    4.0058    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    4.1329    1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.2372    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    1.3638    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    0.8992    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -0.6211    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -1.0300    2.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.8952    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -2.2659    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -3.1964    1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -2.6905   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -2.6080   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.4696   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -3.3151   -2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -4.8976   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -5.6998   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924   -5.6897   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -6.6831   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -4.2960   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -4.1064   -2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -4.3510   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -3.2927   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -1.8681   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -1.6585   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -0.8142   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -1.5689   -1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -0.7069   -2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   -1.4498   -3.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160   -2.2331   -4.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    0.1162   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971    1.4532   -2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -0.2158   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245   -1.5486   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.1077   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    1.4758   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    2.2004    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    2.9343    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646    4.2131    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    5.0435    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421    5.2833   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    4.2755   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628    5.1254   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    3.1228    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    2.5011    0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.1269    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.1900   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -0.3674   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034   -0.7971    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9498   -2.0323    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7577   -0.3710    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0401    1.2502    3.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5573    1.4180    4.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801    1.7204    2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5061   -1.9252    4.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -1.4262    3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668    0.6317    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -0.8240   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181   -1.2003    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    0.3356    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    1.9490    2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    1.7477    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    2.6190    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3937    3.3753   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5213    1.7758   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095    2.6157    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1280    3.0836   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    5.3875   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0182    6.2912   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052    4.7740    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    6.5882   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    4.1055   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    4.8706    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -0.0697   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.6600   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    2.3091    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    1.3077    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.2592    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -0.3672    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396   -0.7883    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -2.0859    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -0.9114    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -2.3719   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -3.2205    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -3.7236   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -2.0655   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -3.0882    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -4.3181   -3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -2.8596   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -2.8116   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -4.9504   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -5.4770   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -5.4652    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -6.7606   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -5.9365   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -6.9487    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -3.1276   -2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -4.9505   -3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -4.2397   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -5.4056   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -4.1056    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -3.7717   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -3.5321    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.4091   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -0.2602   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -0.0091   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2221   -2.1272   -3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250   -0.7216   -4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -1.6862   -4.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -0.1142   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    1.5682   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    0.4446    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474   -1.9469   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -0.0386    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    1.4903    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    4.2736    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821    4.6919    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595    5.9953    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    5.3892   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    3.8692   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    5.5015    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    3.6097    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    2.3322    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -0.0626    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -1.5707    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    0.6232   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.8042   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.3306   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 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
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 42 64  1  0
 64 65  1  0
 65 66  1  0
 20 11  1  0
 27 22  1  0
 65 31  1  0
 65 25  1  0
 41 32  1  0
 53 44  1  0
 62 55  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  3 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  5 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  9 78  1  0
  9 79  1  0
  9 80  1  0
 11 81  1  0
 13 82  1  0
 14 83  1  0
 14 84  1  0
 15 85  1  0
 16 86  1  0
 17 87  1  0
 18 88  1  0
 19 89  1  0
 20 90  1  0
 21 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 24 95  1  0
 24 96  1  0
 26 97  1  0
 26 98  1  0
 26 99  1  0
 27100  1  0
 28101  1  0
 29102  1  0
 30103  1  0
 30104  1  0
 31105  1  0
 33106  1  0
 33107  1  0
 33108  1  0
 34109  1  0
 34110  1  0
 35111  1  0
 35112  1  0
 36113  1  0
 37114  1  0
 39115  1  0
 39116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 42122  1  0
 44123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 49128  1  0
 50129  1  0
 51130  1  0
 52131  1  0
 53132  1  0
 55133  1  0
 57134  1  0
 57135  1  0
 58136  1  0
 59137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 64142  1  0
 64143  1  0
 66144  1  0
 66145  1  0
 66146  1  0
M  END
Download

3D SDF for HMDB0032068 (Notoginsenoside H)


  Mrv0541 02241207442D          

 66 72  0  0  0  0            999 V2000
   -3.6077   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -1.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -4.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -5.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -5.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -2.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -4.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -4.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    3.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    4.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    4.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    5.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    4.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    5.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    5.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  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
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 26 56  1  0  0  0  0
 27 36  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  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
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  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 62  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 65  1  0  0  0  0
 61 66  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032068

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11,13-20H2,1-8H3/b12-9+

> <INCHI_KEY>
BIRZHRCAUBJIEK-FMIVXFBMSA-N

> <FORMULA>
C47H80O19

> <MOLECULAR_WEIGHT>
949.1267

> <EXACT_MASS>
948.529380378

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
101.54653452817213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(4E)-2-(8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-1.7305483873333347

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.33299542195974

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.861491248987333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806826167294

> <JCHEM_POLAR_SURFACE_AREA>
318.37

> <JCHEM_REFRACTIVITY>
232.05450000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4E)-2-(8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032068 (Notoginsenoside H)

HMDB0032068
     RDKit          3D
Notoginsenoside H
146152  0  0  0  0  0  0  0  0999 V2000
   -8.8609   -0.9555    2.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6867   -0.3824    3.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9473    1.0808    3.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284   -0.9769    4.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056   -0.6810    2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395   -0.0518    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -0.3433    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    0.7752    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    1.2236    2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    1.7335   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    2.5780    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482    2.5425   -1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0338    3.3351   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2091    2.7529   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3210    3.6023   -0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    4.7852   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9990    5.2957   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421    4.9477    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531    6.2498    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    4.0058    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    4.1329    1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.2372    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    1.3638    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    0.8992    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -0.6211    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -1.0300    2.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.8952    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -2.2659    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -3.1964    1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -2.6905   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -2.6080   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.4696   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -3.3151   -2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -4.8976   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -5.6998   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924   -5.6897   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -6.6831   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -4.2960   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -4.1064   -2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -4.3510   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -3.2927   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -1.8681   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -1.6585   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -0.8142   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -1.5689   -1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -0.7069   -2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   -1.4498   -3.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160   -2.2331   -4.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    0.1162   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971    1.4532   -2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -0.2158   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245   -1.5486   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.1077   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    1.4758   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    2.2004    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    2.9343    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646    4.2131    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    5.0435    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421    5.2833   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    4.2755   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628    5.1254   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    3.1228    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    2.5011    0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.1269    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.1900   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -0.3674   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034   -0.7971    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9498   -2.0323    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7577   -0.3710    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0401    1.2502    3.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5573    1.4180    4.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801    1.7204    2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5061   -1.9252    4.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -1.4262    3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668    0.6317    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -0.8240   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181   -1.2003    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    0.3356    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    1.9490    2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    1.7477    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    2.6190    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3937    3.3753   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5213    1.7758   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095    2.6157    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1280    3.0836   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    5.3875   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0182    6.2912   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052    4.7740    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    6.5882   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    4.1055   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    4.8706    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -0.0697   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.6600   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    2.3091    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    1.3077    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.2592    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -0.3672    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396   -0.7883    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -2.0859    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -0.9114    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -2.3719   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -3.2205    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -3.7236   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -2.0655   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -3.0882    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -4.3181   -3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -2.8596   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -2.8116   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -4.9504   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -5.4770   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -5.4652    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -6.7606   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -5.9365   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -6.9487    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -3.1276   -2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -4.9505   -3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -4.2397   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -5.4056   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -4.1056    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -3.7717   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -3.5321    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.4091   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -0.2602   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -0.0091   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2221   -2.1272   -3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250   -0.7216   -4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -1.6862   -4.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -0.1142   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    1.5682   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    0.4446    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474   -1.9469   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -0.0386    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    1.4903    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    4.2736    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821    4.6919    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595    5.9953    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    5.3892   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    3.8692   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    5.5015    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    3.6097    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    2.3322    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -0.0626    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -1.5707    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    0.6232   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.8042   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.3306   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 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
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 42 64  1  0
 64 65  1  0
 65 66  1  0
 20 11  1  0
 27 22  1  0
 65 31  1  0
 65 25  1  0
 41 32  1  0
 53 44  1  0
 62 55  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  3 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  5 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  9 78  1  0
  9 79  1  0
  9 80  1  0
 11 81  1  0
 13 82  1  0
 14 83  1  0
 14 84  1  0
 15 85  1  0
 16 86  1  0
 17 87  1  0
 18 88  1  0
 19 89  1  0
 20 90  1  0
 21 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 24 95  1  0
 24 96  1  0
 26 97  1  0
 26 98  1  0
 26 99  1  0
 27100  1  0
 28101  1  0
 29102  1  0
 30103  1  0
 30104  1  0
 31105  1  0
 33106  1  0
 33107  1  0
 33108  1  0
 34109  1  0
 34110  1  0
 35111  1  0
 35112  1  0
 36113  1  0
 37114  1  0
 39115  1  0
 39116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 42122  1  0
 44123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 49128  1  0
 50129  1  0
 51130  1  0
 52131  1  0
 53132  1  0
 55133  1  0
 57134  1  0
 57135  1  0
 58136  1  0
 59137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 64142  1  0
 64143  1  0
 66144  1  0
 66145  1  0
 66146  1  0
M  END
Download

PDB for HMDB0032068 (Notoginsenoside H)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.734  -0.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.734  -2.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.403  -3.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.071  -2.535   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.071  -0.992   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.403  -0.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.737  -3.306   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.405  -2.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.405  -0.992   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.737  -0.226   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.078  -0.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.078   1.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.405   2.067   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.737   1.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.379  -0.697   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.266   0.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.379   1.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.174  -4.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.631  -4.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.379   3.314   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.074  -3.306   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.071   0.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.405   0.545   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.467   3.609   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.040   4.085   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.379   4.856   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.737  -4.849   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.078  -1.769   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.716   4.085   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.056   3.314   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.395   4.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.734   3.314   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.074   4.085   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.734   1.771   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.074   2.543   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.737  -6.391   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.071  -7.157   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.071  -8.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.737  -9.476   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.405  -8.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.405  -7.157   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.403  -9.476   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.734  -8.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.737 -11.019   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.063  -9.476   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.063  -6.391   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.477  -6.391   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.266  -7.707   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.806  -7.707   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.557  -6.391   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.806  -5.065   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.266  -5.065   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.099  -6.391   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.582  -9.039   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.505  -9.039   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.379   6.399   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.716   7.178   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.716   8.718   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.379   9.476   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.040   8.718   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.040   7.178   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.056   9.492   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.379   8.718   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.379  11.019   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.284   9.492   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -1.284   6.399   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4   18   19                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   24                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   20                                                  
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20   17   25   26   29                                             
CONECT   21    2                                                            
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   13                                                            
CONECT   25   20                                                            
CONECT   26   20   56                                                       
CONECT   27    7   36                                                       
CONECT   28   11                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   27   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40   46                                                  
CONECT   42   38   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   47   51                                                       
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   26   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   62                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   56   60   66                                                  
CONECT   62   58   63                                                       
CONECT   63   62                                                            
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   61                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END
Download

3D PDB for HMDB0032068 (Notoginsenoside H)

COMPND    HMDB0032068
HETATM    1  C1  UNL     1      -8.861  -0.956   2.589  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.687  -0.382   3.363  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.947   1.081   3.585  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.728  -0.977   4.646  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.406  -0.681   2.715  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.039  -0.052   1.574  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.765  -0.343   0.922  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.765   0.775   0.790  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.462   1.224   2.204  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.182   1.733  -0.032  1.00  0.00           O  
HETATM   11  C9  UNL     1      -5.195   2.578   0.041  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.948   2.542  -1.170  1.00  0.00           O  
HETATM   13  C10 UNL     1      -7.034   3.335  -1.169  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.209   2.753  -0.417  1.00  0.00           C  
HETATM   15  O4  UNL     1      -9.321   3.602  -0.479  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.810   4.785  -0.811  1.00  0.00           C  
HETATM   17  O5  UNL     1      -7.999   5.296  -0.297  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.742   4.948   0.237  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.253   6.250   0.174  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.578   4.006   0.004  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.720   4.133   1.067  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.483   0.237   0.110  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.473   1.364   0.004  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.294   0.899   0.821  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.327  -0.621   0.808  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.200  -1.030   2.188  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.806  -0.895   0.740  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.132  -2.266   0.236  1.00  0.00           C  
HETATM   29  O8  UNL     1      -1.897  -3.196   1.277  1.00  0.00           O  
HETATM   30  C22 UNL     1      -1.275  -2.690  -0.966  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.148  -2.608  -0.489  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.092  -3.470  -1.294  1.00  0.00           C  
HETATM   33  C25 UNL     1       0.929  -3.315  -2.764  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.641  -4.898  -0.949  1.00  0.00           C  
HETATM   35  C27 UNL     1       1.719  -5.700  -0.276  1.00  0.00           C  
HETATM   36  C28 UNL     1       2.892  -5.690  -1.190  1.00  0.00           C  
HETATM   37  O9  UNL     1       3.758  -6.683  -0.817  1.00  0.00           O  
HETATM   38  C29 UNL     1       3.492  -4.296  -1.185  1.00  0.00           C  
HETATM   39  C30 UNL     1       4.147  -4.106  -2.497  1.00  0.00           C  
HETATM   40  C31 UNL     1       4.575  -4.351  -0.098  1.00  0.00           C  
HETATM   41  C32 UNL     1       2.480  -3.293  -0.756  1.00  0.00           C  
HETATM   42  C33 UNL     1       2.927  -1.868  -0.719  1.00  0.00           C  
HETATM   43  O10 UNL     1       4.211  -1.659  -0.310  1.00  0.00           O  
HETATM   44  C34 UNL     1       4.997  -0.814  -1.071  1.00  0.00           C  
HETATM   45  O11 UNL     1       5.944  -1.569  -1.824  1.00  0.00           O  
HETATM   46  C35 UNL     1       6.658  -0.707  -2.664  1.00  0.00           C  
HETATM   47  C36 UNL     1       7.473  -1.450  -3.695  1.00  0.00           C  
HETATM   48  O12 UNL     1       6.616  -2.233  -4.506  1.00  0.00           O  
HETATM   49  C37 UNL     1       7.635   0.116  -1.825  1.00  0.00           C  
HETATM   50  O13 UNL     1       7.397   1.453  -2.106  1.00  0.00           O  
HETATM   51  C38 UNL     1       7.283  -0.216  -0.379  1.00  0.00           C  
HETATM   52  O14 UNL     1       7.424  -1.549  -0.099  1.00  0.00           O  
HETATM   53  C39 UNL     1       5.752   0.108  -0.213  1.00  0.00           C  
HETATM   54  O15 UNL     1       5.618   1.476  -0.466  1.00  0.00           O  
HETATM   55  C40 UNL     1       5.490   2.200   0.697  1.00  0.00           C  
HETATM   56  O16 UNL     1       6.687   2.934   0.876  1.00  0.00           O  
HETATM   57  C41 UNL     1       6.465   4.213   1.329  1.00  0.00           C  
HETATM   58  C42 UNL     1       5.764   5.044   0.281  1.00  0.00           C  
HETATM   59  O17 UNL     1       6.642   5.283  -0.762  1.00  0.00           O  
HETATM   60  C43 UNL     1       4.578   4.276  -0.272  1.00  0.00           C  
HETATM   61  O18 UNL     1       3.463   5.125  -0.330  1.00  0.00           O  
HETATM   62  C44 UNL     1       4.340   3.123   0.670  1.00  0.00           C  
HETATM   63  O19 UNL     1       3.132   2.501   0.411  1.00  0.00           O  
HETATM   64  C45 UNL     1       1.966  -1.127   0.222  1.00  0.00           C  
HETATM   65  C46 UNL     1       0.525  -1.190  -0.289  1.00  0.00           C  
HETATM   66  C47 UNL     1       0.478  -0.367  -1.540  1.00  0.00           C  
HETATM   67  H1  UNL     1      -8.703  -0.797   1.515  1.00  0.00           H  
HETATM   68  H2  UNL     1      -8.950  -2.032   2.875  1.00  0.00           H  
HETATM   69  H3  UNL     1      -9.758  -0.371   2.883  1.00  0.00           H  
HETATM   70  H4  UNL     1      -9.040   1.250   3.525  1.00  0.00           H  
HETATM   71  H5  UNL     1      -7.557   1.418   4.586  1.00  0.00           H  
HETATM   72  H6  UNL     1      -7.480   1.720   2.800  1.00  0.00           H  
HETATM   73  H7  UNL     1      -7.506  -1.925   4.605  1.00  0.00           H  
HETATM   74  H8  UNL     1      -5.740  -1.426   3.170  1.00  0.00           H  
HETATM   75  H9  UNL     1      -6.767   0.632   1.200  1.00  0.00           H  
HETATM   76  H10 UNL     1      -4.942  -0.824  -0.099  1.00  0.00           H  
HETATM   77  H11 UNL     1      -4.318  -1.200   1.514  1.00  0.00           H  
HETATM   78  H12 UNL     1      -3.397   0.336   2.834  1.00  0.00           H  
HETATM   79  H13 UNL     1      -2.667   1.949   2.307  1.00  0.00           H  
HETATM   80  H14 UNL     1      -4.409   1.748   2.533  1.00  0.00           H  
HETATM   81  H15 UNL     1      -5.854   2.619   0.901  1.00  0.00           H  
HETATM   82  H16 UNL     1      -7.394   3.375  -2.251  1.00  0.00           H  
HETATM   83  H17 UNL     1      -8.521   1.776  -0.820  1.00  0.00           H  
HETATM   84  H18 UNL     1      -7.910   2.616   0.639  1.00  0.00           H  
HETATM   85  H19 UNL     1     -10.128   3.084  -0.227  1.00  0.00           H  
HETATM   86  H20 UNL     1      -6.551   5.387  -1.702  1.00  0.00           H  
HETATM   87  H21 UNL     1      -8.018   6.291  -0.390  1.00  0.00           H  
HETATM   88  H22 UNL     1      -6.105   4.774   1.263  1.00  0.00           H  
HETATM   89  H23 UNL     1      -5.223   6.588  -0.770  1.00  0.00           H  
HETATM   90  H24 UNL     1      -4.105   4.106  -0.974  1.00  0.00           H  
HETATM   91  H25 UNL     1      -3.090   4.871   0.987  1.00  0.00           H  
HETATM   92  H26 UNL     1      -2.853  -0.070  -0.909  1.00  0.00           H  
HETATM   93  H27 UNL     1      -1.258   1.660  -1.020  1.00  0.00           H  
HETATM   94  H28 UNL     1      -1.862   2.309   0.482  1.00  0.00           H  
HETATM   95  H29 UNL     1       0.656   1.308   0.502  1.00  0.00           H  
HETATM   96  H30 UNL     1      -0.446   1.259   1.859  1.00  0.00           H  
HETATM   97  H31 UNL     1       1.045  -0.367   2.504  1.00  0.00           H  
HETATM   98  H32 UNL     1      -0.640  -0.788   2.898  1.00  0.00           H  
HETATM   99  H33 UNL     1       0.407  -2.086   2.280  1.00  0.00           H  
HETATM  100  H34 UNL     1      -2.154  -0.911   1.824  1.00  0.00           H  
HETATM  101  H35 UNL     1      -3.164  -2.372  -0.063  1.00  0.00           H  
HETATM  102  H36 UNL     1      -2.683  -3.221   1.899  1.00  0.00           H  
HETATM  103  H37 UNL     1      -1.599  -3.724  -1.219  1.00  0.00           H  
HETATM  104  H38 UNL     1      -1.541  -2.066  -1.809  1.00  0.00           H  
HETATM  105  H39 UNL     1       0.151  -3.088   0.533  1.00  0.00           H  
HETATM  106  H40 UNL     1       0.775  -4.318  -3.277  1.00  0.00           H  
HETATM  107  H41 UNL     1       1.741  -2.860  -3.318  1.00  0.00           H  
HETATM  108  H42 UNL     1      -0.063  -2.812  -2.949  1.00  0.00           H  
HETATM  109  H43 UNL     1      -0.244  -4.950  -0.324  1.00  0.00           H  
HETATM  110  H44 UNL     1       0.381  -5.477  -1.885  1.00  0.00           H  
HETATM  111  H45 UNL     1       1.908  -5.465   0.767  1.00  0.00           H  
HETATM  112  H46 UNL     1       1.324  -6.761  -0.274  1.00  0.00           H  
HETATM  113  H47 UNL     1       2.496  -5.937  -2.216  1.00  0.00           H  
HETATM  114  H48 UNL     1       3.639  -6.949   0.130  1.00  0.00           H  
HETATM  115  H49 UNL     1       4.048  -3.128  -2.973  1.00  0.00           H  
HETATM  116  H50 UNL     1       3.903  -4.950  -3.213  1.00  0.00           H  
HETATM  117  H51 UNL     1       5.268  -4.240  -2.382  1.00  0.00           H  
HETATM  118  H52 UNL     1       4.939  -5.406  -0.021  1.00  0.00           H  
HETATM  119  H53 UNL     1       4.150  -4.106   0.892  1.00  0.00           H  
HETATM  120  H54 UNL     1       5.473  -3.772  -0.371  1.00  0.00           H  
HETATM  121  H55 UNL     1       2.338  -3.532   0.366  1.00  0.00           H  
HETATM  122  H56 UNL     1       2.859  -1.409  -1.725  1.00  0.00           H  
HETATM  123  H57 UNL     1       4.418  -0.260  -1.857  1.00  0.00           H  
HETATM  124  H58 UNL     1       5.994  -0.009  -3.202  1.00  0.00           H  
HETATM  125  H59 UNL     1       8.222  -2.127  -3.231  1.00  0.00           H  
HETATM  126  H60 UNL     1       7.925  -0.722  -4.399  1.00  0.00           H  
HETATM  127  H61 UNL     1       5.769  -1.686  -4.568  1.00  0.00           H  
HETATM  128  H62 UNL     1       8.672  -0.114  -2.060  1.00  0.00           H  
HETATM  129  H63 UNL     1       6.556   1.568  -2.619  1.00  0.00           H  
HETATM  130  H64 UNL     1       7.881   0.445   0.261  1.00  0.00           H  
HETATM  131  H65 UNL     1       8.247  -1.947  -0.505  1.00  0.00           H  
HETATM  132  H66 UNL     1       5.590  -0.039   0.880  1.00  0.00           H  
HETATM  133  H67 UNL     1       5.471   1.490   1.553  1.00  0.00           H  
HETATM  134  H68 UNL     1       6.007   4.274   2.327  1.00  0.00           H  
HETATM  135  H69 UNL     1       7.482   4.692   1.461  1.00  0.00           H  
HETATM  136  H70 UNL     1       5.460   5.995   0.765  1.00  0.00           H  
HETATM  137  H71 UNL     1       7.557   5.389  -0.374  1.00  0.00           H  
HETATM  138  H72 UNL     1       4.746   3.869  -1.281  1.00  0.00           H  
HETATM  139  H73 UNL     1       3.277   5.501   0.583  1.00  0.00           H  
HETATM  140  H74 UNL     1       4.201   3.610   1.687  1.00  0.00           H  
HETATM  141  H75 UNL     1       2.619   2.332   1.253  1.00  0.00           H  
HETATM  142  H76 UNL     1       2.264  -0.063   0.153  1.00  0.00           H  
HETATM  143  H77 UNL     1       2.089  -1.571   1.208  1.00  0.00           H  
HETATM  144  H78 UNL     1       0.931   0.623  -1.353  1.00  0.00           H  
HETATM  145  H79 UNL     1       1.100  -0.804  -2.343  1.00  0.00           H  
HETATM  146  H80 UNL     1      -0.532  -0.331  -2.002  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3    4    5
CONECT    3   70   71   72
CONECT    4   73
CONECT    5    6    6   74
CONECT    6    7   75
CONECT    7    8   76   77
CONECT    8    9   10   22
CONECT    9   78   79   80
CONECT   10   11
CONECT   11   12   20   81
CONECT   12   13
CONECT   13   14   16   82
CONECT   14   15   83   84
CONECT   15   85
CONECT   16   17   18   86
CONECT   17   87
CONECT   18   19   20   88
CONECT   19   89
CONECT   20   21   90
CONECT   21   91
CONECT   22   23   27   92
CONECT   23   24   93   94
CONECT   24   25   95   96
CONECT   25   26   27   65
CONECT   26   97   98   99
CONECT   27   28  100
CONECT   28   29   30  101
CONECT   29  102
CONECT   30   31  103  104
CONECT   31   32   65  105
CONECT   32   33   34   41
CONECT   33  106  107  108
CONECT   34   35  109  110
CONECT   35   36  111  112
CONECT   36   37   38  113
CONECT   37  114
CONECT   38   39   40   41
CONECT   39  115  116  117
CONECT   40  118  119  120
CONECT   41   42  121
CONECT   42   43   64  122
CONECT   43   44
CONECT   44   45   53  123
CONECT   45   46
CONECT   46   47   49  124
CONECT   47   48  125  126
CONECT   48  127
CONECT   49   50   51  128
CONECT   50  129
CONECT   51   52   53  130
CONECT   52  131
CONECT   53   54  132
CONECT   54   55
CONECT   55   56   62  133
CONECT   56   57
CONECT   57   58  134  135
CONECT   58   59   60  136
CONECT   59  137
CONECT   60   61   62  138
CONECT   61  139
CONECT   62   63  140
CONECT   63  141
CONECT   64   65  142  143
CONECT   65   66
CONECT   66  144  145  146
END
Download

SMILES for HMDB0032068 (Notoginsenoside H)

CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O
Download

INCHI for HMDB0032068 (Notoginsenoside H)

InChI=1S/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11,13-20H2,1-8H3/b12-9+
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+)-Notoginsenoside HHMDB
Chemical FormulaC47H80O19
Average Molecular Weight949.1267
Monoisotopic Molecular Weight948.529380378
IUPAC Name2-{[(4E)-2-(8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[(4E)-2-(8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number193976-69-1
SMILES
CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1S/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11,13-20H2,1-8H3/b12-9+
InChI KeyBIRZHRCAUBJIEK-FMIVXFBMSA-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
  • 25-hydroxysteroid
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 Point201 - 203 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP-0.38ALOGPS
logP-1.7ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.86ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area318.37 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity232.05 m³·mol⁻¹ChemAxon
Polarizability101.55 ųChemAxon
Number of Rings7ChemAxon
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]-329.18630932474
DeepCCS[M+Na]+303.07830932474
AllCCS[M+H]+296.432859911
AllCCS[M+H-H2O]+296.532859911
AllCCS[M+NH4]+296.232859911
AllCCS[M+Na]+296.232859911
AllCCS[M-H]-276.032859911
AllCCS[M+Na-2H]-282.632859911
AllCCS[M+HCOO]-289.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.53 minutes32390414
Predicted by Siyang on May 30, 202214.1542 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.84 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid335.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2700.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid172.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid168.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid209.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid139.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid468.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid535.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)717.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid975.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid377.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1141.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid313.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate348.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA416.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water52.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 10V, Positive-QTOFsplash10-02as-0100006908-8fd93c0892deb73fef0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 20V, Positive-QTOFsplash10-05n4-0100309701-581874a8082dbe29095d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 40V, Positive-QTOFsplash10-0gvx-2300609301-77aacfdfeb33a6ae5af82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 10V, Negative-QTOFsplash10-002b-1600006849-350a54e374e70c9b92fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 20V, Negative-QTOFsplash10-000b-1900107612-c9ebc9add43ab9b0a9ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 40V, Negative-QTOFsplash10-0f6y-9700408000-480d6694b8ac0b9dd99d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 10V, Negative-QTOFsplash10-0002-0000000029-e6d9e6a0b36ae6b071412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 20V, Negative-QTOFsplash10-0595-6200000394-8a8b09b9ff002a82d1582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 40V, Negative-QTOFsplash10-0a4l-9200000140-f234508b3edc970667062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 10V, Positive-QTOFsplash10-0udi-0000001903-6d7bc37db648875dc7552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 20V, Positive-QTOFsplash10-0fr2-1500204927-c8289b8c46f7a60cf0b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Notoginsenoside H 40V, Positive-QTOFsplash10-0005-9400110321-9a70bc743472a4f727552021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008777
KNApSAcK IDC00030846
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751249
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.