Hmdb loader
Survey

Showing metabocard for Secaloside C (HMDB0034583)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:27:36 UTC
Update Date2022-03-07 02:54:09 UTC
HMDB IDHMDB0034583
Secondary Accession Numbers
  • HMDB34583
Metabolite Identification
Common NameSecaloside C
DescriptionSecaloside C belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Secaloside C is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862585
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034583 (Secaloside C)


  Mrv0541 02241208432D          

 82 91  0  0  0  0            999 V2000
   -7.7496   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   -3.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5411   -3.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5411   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -2.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855   -1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -0.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -1.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -1.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -3.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -3.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -1.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419   -2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -3.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -5.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -4.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -3.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578   -3.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496   -3.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    1.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -0.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    3.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    2.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    4.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    3.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    1.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 34 68  1  0  0  0  0
 35 37  1  0  0  0  0
 36 46  2  0  0  0  0
 36 47  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 54  1  0  0  0  0
 50 56  1  0  0  0  0
 51 52  1  0  0  0  0
 52 71  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 66  1  0  0  0  0
 60 61  1  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 66 67  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 69 71  1  0  0  0  0
 72 73  1  0  0  0  0
 72 77  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 78  1  0  0  0  0
 75 76  1  0  0  0  0
 75 80  1  0  0  0  0
 76 77  1  0  0  0  0
 76 81  1  0  0  0  0
 77 82  1  0  0  0  0
 78 79  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034583 (Secaloside C)

HMDB0034583
     RDKit          3D
Secaloside C
143152  0  0  0  0  0  0  0  0999 V2000
    1.5847    6.3327    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    6.2597   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    5.1217   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    3.9458   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8480   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    1.5743   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.6844   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.4871    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -0.3832    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -0.5748    1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401    0.0398    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198   -0.8501    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -0.2270    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6816   -0.8753    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787   -2.2108    1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2250   -2.6600   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3746   -1.7957   -1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4007   -4.1081   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579   -4.6589    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7670   -6.0856    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218   -6.9953    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0865   -6.2830   -0.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231   -5.0024   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346   -4.6430   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4462   -3.3209   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5779   -2.3522   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2945   -2.6974    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8551   -4.0229    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328    1.2560    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    1.9649   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9585    1.6899    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5473    3.0116    1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    0.8267    2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544   -0.0508    3.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -1.0977    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -1.9897    2.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.9122    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.0155    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.3793   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    0.7320    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    1.6967    1.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    0.0801    0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.1184   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    0.5705   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -0.1158   -2.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    2.0410   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    2.9037   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    2.2076   -2.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    1.7536   -2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.4158   -3.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.6376   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    2.2518   -0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133    1.0683    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    1.0655    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409   -0.1942    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943    0.6129   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7008    1.5015    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4182    0.9919    1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6909    0.4857    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6885   -0.9089    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8075   -1.5564    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7582   -1.3933   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0275   -1.0575    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5501   -2.0885    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8908   -1.7379    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8348   -1.4130    0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7432   -3.3746    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2312   -4.3631    0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4261   -3.7757   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4913   -4.1976    0.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9529   -2.6124   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8104   -2.8744   -2.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4944    1.4998    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6505    2.6461    1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8699    1.8849   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935    3.1070   -1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3973    2.0573   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675    1.4285   -1.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    2.9083   -2.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    4.0683   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    5.1782   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.3397   -1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    5.5062    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    6.3614    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    7.3218    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    3.9320   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.9672   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    1.0973   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    0.7361    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6600   -0.4223   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266   -0.2974    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5329   -0.7589    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4895   -4.6045   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120   -4.2778   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350   -4.4252    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459   -7.1943   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7312   -5.3919   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4478   -3.0927   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8939   -1.3345   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5592   -1.9843    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6206    1.5650    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834    2.8685   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873    1.6218    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440    3.5632    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    1.4116    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -1.0046    3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -2.5430    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.4732    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -0.4666   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -0.9075   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    0.3789   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -1.0157   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    2.2600   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    3.8425   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    3.2396   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    2.4818   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    1.8760    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.1797    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.6415    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1367    2.3821    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1377    0.4421    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9499   -1.4831    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0993   -0.9223   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5547   -0.5755   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8706   -2.2945    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7942   -0.9527    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2533   -2.6522    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4836   -2.1316    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4759   -3.2458   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5090   -4.7241    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6343   -4.6400   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4805   -3.7143    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7649   -2.3715   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982   -3.5535   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5299    1.1608    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8303    2.7909    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1796    1.1835   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9743    3.5657   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1644    3.1368   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    0.4655   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    2.0384   -2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    4.1456   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    6.3762   -2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  9 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 46 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 64 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 59 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
  5 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 81  3  1  0
 51  6  1  0
 77 57  1  0
 38  7  1  0
 51 39  1  0
 71 62  1  0
 33 11  1  0
 53 43  1  0
 28 19  1  0
 28 23  1  0
  1 83  1  0
  1 84  1  0
  1 85  1  0
  4 86  1  0
  6 87  1  0
  8 88  1  0
 11 89  1  0
 13 90  1  0
 14 91  1  0
 14 92  1  0
 18 93  1  0
 18 94  1  0
 19 95  1  0
 22 96  1  0
 24 97  1  0
 25 98  1  0
 26 99  1  0
 27100  1  0
 29101  1  0
 30102  1  0
 31103  1  0
 32104  1  0
 33105  1  0
 34106  1  0
 36107  1  0
 37108  1  0
 39109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
 46113  1  0
 47114  1  0
 47115  1  0
 51116  1  0
 54117  1  0
 54118  1  0
 55119  1  0
 57120  1  0
 59121  1  0
 60122  1  0
 60123  1  0
 62124  1  0
 64125  1  0
 65126  1  0
 65127  1  0
 66128  1  0
 67129  1  0
 68130  1  0
 69131  1  0
 70132  1  0
 71133  1  0
 72134  1  0
 73135  1  0
 74136  1  0
 75137  1  0
 76138  1  0
 77139  1  0
 78140  1  0
 79141  1  0
 80142  1  0
 82143  1  0
M  END
Download

3D SDF for HMDB0034583 (Secaloside C)


  Mrv0541 02241208432D          

 82 91  0  0  0  0            999 V2000
   -7.7496   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   -3.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5411   -3.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5411   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -2.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855   -1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -0.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -1.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -1.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -3.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -3.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -1.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419   -2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -3.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -5.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -4.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -3.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578   -3.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496   -3.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    1.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -0.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    3.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    2.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    4.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    3.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    1.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 34 68  1  0  0  0  0
 35 37  1  0  0  0  0
 36 46  2  0  0  0  0
 36 47  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 54  1  0  0  0  0
 50 56  1  0  0  0  0
 51 52  1  0  0  0  0
 52 71  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 66  1  0  0  0  0
 60 61  1  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 66 67  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 69 71  1  0  0  0  0
 72 73  1  0  0  0  0
 72 77  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 78  1  0  0  0  0
 75 76  1  0  0  0  0
 75 80  1  0  0  0  0
 76 77  1  0  0  0  0
 76 81  1  0  0  0  0
 77 82  1  0  0  0  0
 78 79  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034583

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H61NO29/c1-72-25-8-17(6-7-23(25)56)32-20-10-26(76-50-43(67)40(64)36(60)28(78-50)13-73-31(58)11-21-18-4-2-3-5-22(18)53-46(21)69)24(57)9-19(20)33-34(32)47(70)74-15-30-38(62)45(80-48(33)71)52(16-55,81-30)82-51-44(68)41(65)37(61)29(79-51)14-75-49-42(66)39(63)35(59)27(12-54)77-49/h2-10,21,27-30,32-45,49-51,54-57,59-68H,11-16H2,1H3,(H,53,69)

> <INCHI_KEY>
MNYULFDIENZQKV-UHFFFAOYSA-N

> <FORMULA>
C52H61NO29

> <MOLECULAR_WEIGHT>
1164.03

> <EXACT_MASS>
1163.332924995

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
110.26468483421998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-4.056085741333334

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.111792406029327

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.473611048825212

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966911644874

> <JCHEM_POLAR_SURFACE_AREA>
465.0600000000002

> <JCHEM_REFRACTIVITY>
261.74949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034583 (Secaloside C)

HMDB0034583
     RDKit          3D
Secaloside C
143152  0  0  0  0  0  0  0  0999 V2000
    1.5847    6.3327    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    6.2597   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    5.1217   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    3.9458   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8480   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    1.5743   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.6844   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.4871    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -0.3832    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -0.5748    1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401    0.0398    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198   -0.8501    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -0.2270    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6816   -0.8753    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787   -2.2108    1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2250   -2.6600   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3746   -1.7957   -1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4007   -4.1081   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579   -4.6589    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7670   -6.0856    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218   -6.9953    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0865   -6.2830   -0.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231   -5.0024   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346   -4.6430   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4462   -3.3209   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5779   -2.3522   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2945   -2.6974    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8551   -4.0229    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328    1.2560    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    1.9649   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9585    1.6899    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5473    3.0116    1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    0.8267    2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544   -0.0508    3.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -1.0977    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -1.9897    2.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.9122    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.0155    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.3793   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    0.7320    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    1.6967    1.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    0.0801    0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.1184   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    0.5705   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -0.1158   -2.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    2.0410   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    2.9037   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    2.2076   -2.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    1.7536   -2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.4158   -3.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.6376   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    2.2518   -0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133    1.0683    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    1.0655    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409   -0.1942    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943    0.6129   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7008    1.5015    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4182    0.9919    1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6909    0.4857    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6885   -0.9089    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8075   -1.5564    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7582   -1.3933   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0275   -1.0575    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5501   -2.0885    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8908   -1.7379    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8348   -1.4130    0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7432   -3.3746    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2312   -4.3631    0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4261   -3.7757   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4913   -4.1976    0.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9529   -2.6124   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8104   -2.8744   -2.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4944    1.4998    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6505    2.6461    1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8699    1.8849   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935    3.1070   -1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3973    2.0573   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675    1.4285   -1.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    2.9083   -2.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    4.0683   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    5.1782   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.3397   -1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    5.5062    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    6.3614    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    7.3218    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    3.9320   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.9672   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    1.0973   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    0.7361    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6600   -0.4223   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266   -0.2974    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5329   -0.7589    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4895   -4.6045   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120   -4.2778   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350   -4.4252    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459   -7.1943   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7312   -5.3919   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4478   -3.0927   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8939   -1.3345   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5592   -1.9843    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6206    1.5650    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834    2.8685   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873    1.6218    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440    3.5632    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    1.4116    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -1.0046    3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -2.5430    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.4732    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -0.4666   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -0.9075   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    0.3789   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -1.0157   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    2.2600   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    3.8425   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    3.2396   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    2.4818   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    1.8760    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.1797    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.6415    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1367    2.3821    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1377    0.4421    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9499   -1.4831    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0993   -0.9223   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5547   -0.5755   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8706   -2.2945    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7942   -0.9527    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2533   -2.6522    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4836   -2.1316    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4759   -3.2458   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5090   -4.7241    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6343   -4.6400   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4805   -3.7143    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7649   -2.3715   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982   -3.5535   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5299    1.1608    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8303    2.7909    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1796    1.1835   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9743    3.5657   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1644    3.1368   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    0.4655   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    2.0384   -2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    4.1456   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    6.3762   -2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  9 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 46 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 64 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 59 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
  5 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 81  3  1  0
 51  6  1  0
 77 57  1  0
 38  7  1  0
 51 39  1  0
 71 62  1  0
 33 11  1  0
 53 43  1  0
 28 19  1  0
 28 23  1  0
  1 83  1  0
  1 84  1  0
  1 85  1  0
  4 86  1  0
  6 87  1  0
  8 88  1  0
 11 89  1  0
 13 90  1  0
 14 91  1  0
 14 92  1  0
 18 93  1  0
 18 94  1  0
 19 95  1  0
 22 96  1  0
 24 97  1  0
 25 98  1  0
 26 99  1  0
 27100  1  0
 29101  1  0
 30102  1  0
 31103  1  0
 32104  1  0
 33105  1  0
 34106  1  0
 36107  1  0
 37108  1  0
 39109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
 46113  1  0
 47114  1  0
 47115  1  0
 51116  1  0
 54117  1  0
 54118  1  0
 55119  1  0
 57120  1  0
 59121  1  0
 60122  1  0
 60123  1  0
 62124  1  0
 64125  1  0
 65126  1  0
 65127  1  0
 66128  1  0
 67129  1  0
 68130  1  0
 69131  1  0
 70132  1  0
 71133  1  0
 72134  1  0
 73135  1  0
 74136  1  0
 75137  1  0
 76138  1  0
 77139  1  0
 78140  1  0
 79141  1  0
 80142  1  0
 82143  1  0
M  END
Download

PDB for HMDB0034583 (Secaloside C)

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     -14.466  -4.471   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.466  -6.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.135  -6.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.806  -6.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.806  -4.471   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.135  -3.704   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -10.343  -6.485   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -9.443  -5.241   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.343  -4.002   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.904  -5.241   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.866  -2.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.379  -2.142   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.978  -0.657   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.291  -3.232   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.516  -0.657   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.746  -1.991   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.516  -3.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.746  -4.659   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.207  -4.659   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.437  -3.325   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.207  -1.991   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.516  -5.993   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.437  -5.993   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.898  -3.325   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.798  -4.043   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.436  -4.094   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.385  -5.633   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.690  -6.449   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.048  -5.728   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.099  -4.192   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.793  -3.378   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.975  -6.357   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.489  -6.254   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.431  -5.046   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.571  -3.776   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.506  -8.863   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.100  -2.329   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.434  -1.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.434  -0.021   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.100   0.749   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.766  -0.021   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.766  -1.560   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.432   0.749   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.098  -0.021   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.100   2.288   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.431  -9.972   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.283  -8.863   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.515  -6.421   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.055  -6.421   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.529  -4.959   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.283  -4.043   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.036  -4.959   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.613  -7.668   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.927  -6.449   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.466  -6.449   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.529  -2.009   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.529   1.470   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.759   2.804   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.218   2.804   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.446   1.470   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.218   0.133   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.759   0.133   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.759  -1.406   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.446  -1.200   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.907   1.470   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.446   4.138   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.907   4.138   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       6.970  -5.046   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       7.740  -6.380   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       7.740  -3.704   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.279  -6.380   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.850   5.969   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       6.080   7.304   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       4.538   7.304   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.766   5.969   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       4.538   4.633   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.080   4.633   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       3.768   8.637   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       4.538   9.972   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       2.227   5.969   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       3.768   3.299   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       6.850   3.302   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    8                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   24                                                  
CONECT   21   16   20                                                       
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20   26                                                       
CONECT   25   17                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   35                                                  
CONECT   31   26   30                                                       
CONECT   32   27                                                            
CONECT   33   29   34   36                                                  
CONECT   34   33   35   68                                                  
CONECT   35   30   34   37                                                  
CONECT   36   33   46   47                                                  
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   37   41                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   36                                                            
CONECT   47   36   49                                                       
CONECT   48   49   52   53                                                  
CONECT   49   47   48   50                                                  
CONECT   50   49   51   54   56                                             
CONECT   51   50   52                                                       
CONECT   52   48   51   71                                                  
CONECT   53   48                                                            
CONECT   54   50   55                                                       
CONECT   55   54                                                            
CONECT   56   50   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   64                                                  
CONECT   62   57   61   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   60                                                            
CONECT   66   59   67                                                       
CONECT   67   66   72                                                       
CONECT   68   34   69   70                                                  
CONECT   69   68   71                                                       
CONECT   70   68                                                            
CONECT   71   52   69                                                       
CONECT   72   67   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   78                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   81                                                  
CONECT   77   72   76   82                                                  
CONECT   78   74   79                                                       
CONECT   79   78                                                            
CONECT   80   75                                                            
CONECT   81   76                                                            
CONECT   82   77                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  182    0
END
Download

3D PDB for HMDB0034583 (Secaloside C)

COMPND    HMDB0034583
HETATM    1  C1  UNL     1       1.585   6.333   0.641  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.677   6.260  -0.252  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.991   5.122  -0.964  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.251   3.946  -0.854  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.585   2.848  -1.567  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.865   1.574  -1.519  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.339   0.684  -0.401  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.625   0.487   0.119  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.882  -0.383   1.122  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.136  -0.575   1.632  1.00  0.00           O  
HETATM   11  C9  UNL     1       6.340   0.040   1.294  1.00  0.00           C  
HETATM   12  O3  UNL     1       7.320  -0.850   0.937  1.00  0.00           O  
HETATM   13  C10 UNL     1       8.501  -0.227   0.614  1.00  0.00           C  
HETATM   14  C11 UNL     1       9.682  -0.875   1.321  1.00  0.00           C  
HETATM   15  O4  UNL     1       9.879  -2.211   1.003  1.00  0.00           O  
HETATM   16  C12 UNL     1      10.225  -2.660  -0.269  1.00  0.00           C  
HETATM   17  O5  UNL     1      10.375  -1.796  -1.166  1.00  0.00           O  
HETATM   18  C13 UNL     1      10.401  -4.108  -0.507  1.00  0.00           C  
HETATM   19  C14 UNL     1      11.558  -4.659   0.286  1.00  0.00           C  
HETATM   20  C15 UNL     1      11.767  -6.086   0.061  1.00  0.00           C  
HETATM   21  O6  UNL     1      10.922  -6.995   0.239  1.00  0.00           O  
HETATM   22  N1  UNL     1      13.087  -6.283  -0.393  1.00  0.00           N  
HETATM   23  C16 UNL     1      13.723  -5.002  -0.410  1.00  0.00           C  
HETATM   24  C17 UNL     1      15.035  -4.643  -0.748  1.00  0.00           C  
HETATM   25  C18 UNL     1      15.446  -3.321  -0.656  1.00  0.00           C  
HETATM   26  C19 UNL     1      14.578  -2.352  -0.236  1.00  0.00           C  
HETATM   27  C20 UNL     1      13.294  -2.697   0.095  1.00  0.00           C  
HETATM   28  C21 UNL     1      12.855  -4.023   0.011  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.533   1.256   0.775  1.00  0.00           C  
HETATM   30  O7  UNL     1       7.990   1.965  -0.294  1.00  0.00           O  
HETATM   31  C23 UNL     1       7.959   1.690   2.112  1.00  0.00           C  
HETATM   32  O8  UNL     1       7.547   3.012   1.965  1.00  0.00           O  
HETATM   33  C24 UNL     1       6.816   0.827   2.522  1.00  0.00           C  
HETATM   34  O9  UNL     1       7.154  -0.051   3.516  1.00  0.00           O  
HETATM   35  C25 UNL     1       2.796  -1.098   1.636  1.00  0.00           C  
HETATM   36  O10 UNL     1       3.062  -1.990   2.660  1.00  0.00           O  
HETATM   37  C26 UNL     1       1.531  -0.912   1.135  1.00  0.00           C  
HETATM   38  C27 UNL     1       1.275  -0.016   0.105  1.00  0.00           C  
HETATM   39  C28 UNL     1       0.002   0.379  -0.594  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.034   0.732   0.424  1.00  0.00           C  
HETATM   41  O11 UNL     1      -0.675   1.697   1.193  1.00  0.00           O  
HETATM   42  O12 UNL     1      -2.209   0.080   0.490  1.00  0.00           O  
HETATM   43  C30 UNL     1      -3.359   0.118  -0.273  1.00  0.00           C  
HETATM   44  C31 UNL     1      -3.230   0.570  -1.681  1.00  0.00           C  
HETATM   45  O13 UNL     1      -4.202  -0.116  -2.441  1.00  0.00           O  
HETATM   46  C32 UNL     1      -3.569   2.041  -1.570  1.00  0.00           C  
HETATM   47  C33 UNL     1      -2.335   2.904  -1.874  1.00  0.00           C  
HETATM   48  O14 UNL     1      -1.550   2.208  -2.792  1.00  0.00           O  
HETATM   49  C34 UNL     1      -0.273   1.754  -2.635  1.00  0.00           C  
HETATM   50  O15 UNL     1       0.370   1.416  -3.659  1.00  0.00           O  
HETATM   51  C35 UNL     1       0.400   1.638  -1.312  1.00  0.00           C  
HETATM   52  O16 UNL     1      -4.074   2.252  -0.318  1.00  0.00           O  
HETATM   53  C36 UNL     1      -4.413   1.068   0.278  1.00  0.00           C  
HETATM   54  C37 UNL     1      -4.267   1.065   1.787  1.00  0.00           C  
HETATM   55  O17 UNL     1      -4.641  -0.194   2.299  1.00  0.00           O  
HETATM   56  O18 UNL     1      -5.694   0.613  -0.018  1.00  0.00           O  
HETATM   57  C38 UNL     1      -6.701   1.502   0.361  1.00  0.00           C  
HETATM   58  O19 UNL     1      -7.418   0.992   1.368  1.00  0.00           O  
HETATM   59  C39 UNL     1      -8.691   0.486   1.129  1.00  0.00           C  
HETATM   60  C40 UNL     1      -8.689  -0.909   0.656  1.00  0.00           C  
HETATM   61  O20 UNL     1      -9.808  -1.556   0.443  1.00  0.00           O  
HETATM   62  C41 UNL     1     -10.758  -1.393  -0.448  1.00  0.00           C  
HETATM   63  O21 UNL     1     -12.028  -1.057   0.097  1.00  0.00           O  
HETATM   64  C42 UNL     1     -12.550  -2.089   0.833  1.00  0.00           C  
HETATM   65  C43 UNL     1     -13.891  -1.738   1.449  1.00  0.00           C  
HETATM   66  O22 UNL     1     -14.835  -1.413   0.480  1.00  0.00           O  
HETATM   67  C44 UNL     1     -12.743  -3.375   0.070  1.00  0.00           C  
HETATM   68  O23 UNL     1     -13.231  -4.363   0.928  1.00  0.00           O  
HETATM   69  C45 UNL     1     -11.426  -3.776  -0.532  1.00  0.00           C  
HETATM   70  O24 UNL     1     -10.491  -4.198   0.390  1.00  0.00           O  
HETATM   71  C46 UNL     1     -10.953  -2.612  -1.375  1.00  0.00           C  
HETATM   72  O25 UNL     1      -9.810  -2.874  -2.090  1.00  0.00           O  
HETATM   73  C47 UNL     1      -9.494   1.500   0.428  1.00  0.00           C  
HETATM   74  O26 UNL     1      -9.651   2.646   1.265  1.00  0.00           O  
HETATM   75  C48 UNL     1      -8.870   1.885  -0.863  1.00  0.00           C  
HETATM   76  O27 UNL     1      -9.494   3.107  -1.241  1.00  0.00           O  
HETATM   77  C49 UNL     1      -7.397   2.057  -0.827  1.00  0.00           C  
HETATM   78  O28 UNL     1      -6.868   1.429  -1.980  1.00  0.00           O  
HETATM   79  C50 UNL     1       3.694   2.908  -2.426  1.00  0.00           C  
HETATM   80  C51 UNL     1       4.440   4.068  -2.546  1.00  0.00           C  
HETATM   81  C52 UNL     1       4.079   5.178  -1.806  1.00  0.00           C  
HETATM   82  O29 UNL     1       4.822   6.340  -1.922  1.00  0.00           O  
HETATM   83  H1  UNL     1       1.633   5.506   1.369  1.00  0.00           H  
HETATM   84  H2  UNL     1       0.613   6.361   0.094  1.00  0.00           H  
HETATM   85  H3  UNL     1       1.650   7.322   1.159  1.00  0.00           H  
HETATM   86  H4  UNL     1       1.413   3.932  -0.189  1.00  0.00           H  
HETATM   87  H5  UNL     1       2.079   0.967  -2.440  1.00  0.00           H  
HETATM   88  H6  UNL     1       4.400   1.097  -0.356  1.00  0.00           H  
HETATM   89  H7  UNL     1       6.172   0.736   0.458  1.00  0.00           H  
HETATM   90  H8  UNL     1       8.660  -0.422  -0.489  1.00  0.00           H  
HETATM   91  H9  UNL     1      10.627  -0.297   1.090  1.00  0.00           H  
HETATM   92  H10 UNL     1       9.533  -0.759   2.406  1.00  0.00           H  
HETATM   93  H11 UNL     1       9.489  -4.604  -0.149  1.00  0.00           H  
HETATM   94  H12 UNL     1      10.512  -4.278  -1.598  1.00  0.00           H  
HETATM   95  H13 UNL     1      11.335  -4.425   1.363  1.00  0.00           H  
HETATM   96  H14 UNL     1      13.546  -7.194  -0.677  1.00  0.00           H  
HETATM   97  H15 UNL     1      15.731  -5.392  -1.079  1.00  0.00           H  
HETATM   98  H16 UNL     1      16.448  -3.093  -0.923  1.00  0.00           H  
HETATM   99  H17 UNL     1      14.894  -1.335  -0.166  1.00  0.00           H  
HETATM  100  H18 UNL     1      12.559  -1.984   0.438  1.00  0.00           H  
HETATM  101  H19 UNL     1       9.621   1.565   0.791  1.00  0.00           H  
HETATM  102  H20 UNL     1       7.683   2.868  -0.015  1.00  0.00           H  
HETATM  103  H21 UNL     1       8.787   1.622   2.855  1.00  0.00           H  
HETATM  104  H22 UNL     1       7.744   3.563   2.756  1.00  0.00           H  
HETATM  105  H23 UNL     1       5.916   1.412   2.831  1.00  0.00           H  
HETATM  106  H24 UNL     1       7.084  -1.005   3.260  1.00  0.00           H  
HETATM  107  H25 UNL     1       2.334  -2.543   3.104  1.00  0.00           H  
HETATM  108  H26 UNL     1       0.696  -1.473   1.545  1.00  0.00           H  
HETATM  109  H27 UNL     1      -0.263  -0.467  -1.217  1.00  0.00           H  
HETATM  110  H28 UNL     1      -3.831  -0.908  -0.220  1.00  0.00           H  
HETATM  111  H29 UNL     1      -2.282   0.379  -2.173  1.00  0.00           H  
HETATM  112  H30 UNL     1      -4.244  -1.016  -2.042  1.00  0.00           H  
HETATM  113  H31 UNL     1      -4.284   2.260  -2.396  1.00  0.00           H  
HETATM  114  H32 UNL     1      -2.682   3.842  -2.396  1.00  0.00           H  
HETATM  115  H33 UNL     1      -1.825   3.240  -0.972  1.00  0.00           H  
HETATM  116  H34 UNL     1       0.151   2.482  -0.649  1.00  0.00           H  
HETATM  117  H35 UNL     1      -4.845   1.876   2.270  1.00  0.00           H  
HETATM  118  H36 UNL     1      -3.203   1.180   2.113  1.00  0.00           H  
HETATM  119  H37 UNL     1      -5.183  -0.641   1.630  1.00  0.00           H  
HETATM  120  H38 UNL     1      -6.137   2.382   0.814  1.00  0.00           H  
HETATM  121  H39 UNL     1      -9.138   0.442   2.188  1.00  0.00           H  
HETATM  122  H40 UNL     1      -7.950  -1.483   1.321  1.00  0.00           H  
HETATM  123  H41 UNL     1      -8.099  -0.922  -0.346  1.00  0.00           H  
HETATM  124  H42 UNL     1     -10.555  -0.575  -1.161  1.00  0.00           H  
HETATM  125  H43 UNL     1     -11.871  -2.295   1.689  1.00  0.00           H  
HETATM  126  H44 UNL     1     -13.794  -0.953   2.235  1.00  0.00           H  
HETATM  127  H45 UNL     1     -14.253  -2.652   1.967  1.00  0.00           H  
HETATM  128  H46 UNL     1     -15.484  -2.132   0.306  1.00  0.00           H  
HETATM  129  H47 UNL     1     -13.476  -3.246  -0.746  1.00  0.00           H  
HETATM  130  H48 UNL     1     -12.509  -4.724   1.499  1.00  0.00           H  
HETATM  131  H49 UNL     1     -11.634  -4.640  -1.212  1.00  0.00           H  
HETATM  132  H50 UNL     1     -10.480  -3.714   1.230  1.00  0.00           H  
HETATM  133  H51 UNL     1     -11.765  -2.371  -2.091  1.00  0.00           H  
HETATM  134  H52 UNL     1      -9.998  -3.554  -2.770  1.00  0.00           H  
HETATM  135  H53 UNL     1     -10.530   1.161   0.283  1.00  0.00           H  
HETATM  136  H54 UNL     1      -8.830   2.791   1.800  1.00  0.00           H  
HETATM  137  H55 UNL     1      -9.180   1.184  -1.654  1.00  0.00           H  
HETATM  138  H56 UNL     1      -8.974   3.566  -1.935  1.00  0.00           H  
HETATM  139  H57 UNL     1      -7.164   3.137  -1.007  1.00  0.00           H  
HETATM  140  H58 UNL     1      -6.810   0.466  -1.806  1.00  0.00           H  
HETATM  141  H59 UNL     1       3.969   2.038  -2.999  1.00  0.00           H  
HETATM  142  H60 UNL     1       5.311   4.146  -3.205  1.00  0.00           H  
HETATM  143  H61 UNL     1       5.615   6.376  -2.534  1.00  0.00           H  
CONECT    1    2   83   84   85
CONECT    2    3
CONECT    3    4    4   81
CONECT    4    5   86
CONECT    5    6   79   79
CONECT    6    7   51   87
CONECT    7    8    8   38
CONECT    8    9   88
CONECT    9   10   35   35
CONECT   10   11
CONECT   11   12   33   89
CONECT   12   13
CONECT   13   14   29   90
CONECT   14   15   91   92
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   93   94
CONECT   19   20   28   95
CONECT   20   21   21   22
CONECT   22   23   96
CONECT   23   24   24   28
CONECT   24   25   97
CONECT   25   26   26   98
CONECT   26   27   99
CONECT   27   28   28  100
CONECT   29   30   31  101
CONECT   30  102
CONECT   31   32   33  103
CONECT   32  104
CONECT   33   34  105
CONECT   34  106
CONECT   35   36   37
CONECT   36  107
CONECT   37   38   38  108
CONECT   38   39
CONECT   39   40   51  109
CONECT   40   41   41   42
CONECT   42   43
CONECT   43   44   53  110
CONECT   44   45   46  111
CONECT   45  112
CONECT   46   47   52  113
CONECT   47   48  114  115
CONECT   48   49
CONECT   49   50   50   51
CONECT   51  116
CONECT   52   53
CONECT   53   54   56
CONECT   54   55  117  118
CONECT   55  119
CONECT   56   57
CONECT   57   58   77  120
CONECT   58   59
CONECT   59   60   73  121
CONECT   60   61  122  123
CONECT   61   62
CONECT   62   63   71  124
CONECT   63   64
CONECT   64   65   67  125
CONECT   65   66  126  127
CONECT   66  128
CONECT   67   68   69  129
CONECT   68  130
CONECT   69   70   71  131
CONECT   70  132
CONECT   71   72  133
CONECT   72  134
CONECT   73   74   75  135
CONECT   74  136
CONECT   75   76   77  137
CONECT   76  138
CONECT   77   78  139
CONECT   78  140
CONECT   79   80  141
CONECT   80   81   81  142
CONECT   81   82
CONECT   82  143
END
Download

SMILES for HMDB0034583 (Secaloside C)

COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
Download

INCHI for HMDB0034583 (Secaloside C)

InChI=1S/C52H61NO29/c1-72-25-8-17(6-7-23(25)56)32-20-10-26(76-50-43(67)40(64)36(60)28(78-50)13-73-31(58)11-21-18-4-2-3-5-22(18)53-46(21)69)24(57)9-19(20)33-34(32)47(70)74-15-30-38(62)45(80-48(33)71)52(16-55,81-30)82-51-44(68)41(65)37(61)29(79-51)14-75-49-42(66)39(63)35(59)27(12-54)77-49/h2-10,21,27-30,32-45,49-51,54-57,59-68H,11-16H2,1H3,(H,53,69)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-hydroxy-3H-indol-3-yl)acetic acidGenerator
Secaloside DMeSH
Secaloside CMeSH
Chemical FormulaC52H61NO29
Average Molecular Weight1164.03
Monoisotopic Molecular Weight1163.332924995
IUPAC Name(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate
Traditional Name(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate
CAS Registry Number188834-50-6
SMILES
COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H61NO29/c1-72-25-8-17(6-7-23(25)56)32-20-10-26(76-50-43(67)40(64)36(60)28(78-50)13-73-31(58)11-21-18-4-2-3-5-22(18)53-46(21)69)24(57)9-19(20)33-34(32)47(70)74-15-30-38(62)45(80-48(33)71)52(16-55,81-30)82-51-44(68)41(65)37(61)29(79-51)14-75-49-42(66)39(63)35(59)27(12-54)77-49/h2-10,21,27-30,32-45,49-51,54-57,59-68H,11-16H2,1H3,(H,53,69)
InChI KeyMNYULFDIENZQKV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSaccharolipids
Sub ClassNot Available
Direct ParentSaccharolipids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.17 g/LALOGPS
logP-0.02ALOGPS
logP-4.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.47ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area465.06 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity261.75 m³·mol⁻¹ChemAxon
Polarizability110.26 ųChemAxon
Number of Rings10ChemAxon
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]-349.6630932474
DeepCCS[M+Na]+323.43530932474
AllCCS[M+H]+296.732859911
AllCCS[M+H-H2O]+297.832859911
AllCCS[M+NH4]+295.632859911
AllCCS[M+Na]+295.332859911
AllCCS[M-H]-269.632859911
AllCCS[M+Na-2H]-274.632859911
AllCCS[M+HCOO]-280.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 10V, Positive-QTOFsplash10-0fdp-0402242090-9f96bc1f337bd797aa7e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 20V, Positive-QTOFsplash10-004l-0908142030-97db9a1aaedad33aa3162016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 40V, Positive-QTOFsplash10-0f6t-0902052010-f63e78dc7ccd6170b8ac2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 10V, Negative-QTOFsplash10-00dl-1901020140-e0869490730e0b5215862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 20V, Negative-QTOFsplash10-0076-0901001150-7a9607d6808f2e7b080f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 40V, Negative-QTOFsplash10-0f6x-1912050120-d795de5a6e1caefb38902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 10V, Negative-QTOFsplash10-03di-0902110050-129e13b790844fc63b522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 20V, Negative-QTOFsplash10-03di-2900000020-53e401364ac482ab065c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 40V, Negative-QTOFsplash10-0udi-2600491040-e35980959242d63b0c8c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 10V, Positive-QTOFsplash10-03dj-0900001040-54fb39465ed7cd3508052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 20V, Positive-QTOFsplash10-02dr-0902323160-36816870dc8e890d236f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Secaloside C 40V, Positive-QTOFsplash10-01ot-2900000120-084af558a9d6537094672021-09-22Wishart 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
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 IDFDB013098
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751585
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.