Hmdb loader

Showing metabocard for Anemarsaponin B (HMDB0248418)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:43:30 UTC
Update Date2021-09-26 22:58:41 UTC
HMDB IDHMDB0248418
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnemarsaponin B
DescriptionAnemarsaponin B belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Anemarsaponin B. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anemarsaponin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anemarsaponin B is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248418 (Anemarsaponin B)

  Mrv1533004231514502D          

 63 70  0  0  0  0            999 V2000
    1.4327   -3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4086   -2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2286   -2.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5372   -3.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0259   -4.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3859   -4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746   -4.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5659   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2346   -5.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0773   -3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573   -3.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147   -5.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834   -5.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720   -6.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407   -7.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634   -5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -6.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -5.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9547   -5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
  9 50  1  0  0  0  0
  5 50  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 53 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248418 (Anemarsaponin B)

HMDB0248418
     RDKit          3D
Anemarsaponin B
137144  0  0  0  0  0  0  0  0999 V2000
    5.3719   -1.0804   -2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -0.0948   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    1.1660   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.6762   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358    1.8857   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5065    2.8814    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    2.7151    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9249    3.1250    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775    2.0754    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    1.3571    2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116    1.3850    3.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635    1.0751    2.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3434    0.8898    3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480    0.5760    3.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5684   -0.2009    1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6329   -0.0415    1.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3306   -0.5363    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673   -1.9285    0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0799   -0.1320    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0044   -0.8253    3.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    1.7764   -0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    0.8162    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    1.1449    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    0.9578   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.9169   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.7862    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891    1.0372    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.3342   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -0.7656   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -1.1720   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -2.0047   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0320   -1.5861   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7360   -2.5194   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9894   -3.7229   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -4.6961   -1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661   -4.7336   -3.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0007   -3.9029    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3562   -4.0176    0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3567   -2.7956    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712   -2.9991    0.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6434   -1.4886    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2551   -0.3597    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2862    0.5120    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3390    0.5872    2.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4876    1.2622    2.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2624    2.1045    4.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4140    2.7706    4.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1356    2.0287    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9686    3.0009    2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1802    2.7736    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8053    4.0111    1.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0099    1.9064    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598    1.9167   -0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -1.7811   -2.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -1.6520   -2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -0.2036   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.5482   -3.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -0.1562   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.4841   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -1.4912   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -0.1699   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    0.1388   -3.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.3125   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -1.8551   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -1.6486   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403   -0.6449   -3.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    2.6703   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    1.0545   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    0.8668   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870    2.2289   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    3.8977   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    3.3681    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031    1.6920    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    3.2097    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8223    3.9537    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    3.6174   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    1.6222    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9335    1.9174    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2259    1.7135    4.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9173   -0.0315    4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6861   -0.3615    3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8535   -1.0616    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2698    0.1215    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3872    0.0056    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338   -2.0930    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987   -0.3740    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008   -1.5176    3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    0.4595    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.4246    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    2.1995    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    1.8837   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    1.8895   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.2034    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.5323    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    2.1480    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.7423    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403    1.0719   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -1.5739   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -0.2738    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2210   -0.2617   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0823   -0.5797   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9564   -4.1630   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061   -4.3521   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -5.7048   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -3.9960   -3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5641   -4.8891    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9120   -4.2792   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7720   -2.8852    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127   -2.5470    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7679   -1.4446    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789    0.1367    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2131    0.4519    3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8868    1.4564    5.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4640    2.8705    4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2784    3.7455    4.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8376    1.3864    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8081    2.5221    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7053    2.9758    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5900    4.5704    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841    2.2718    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4389    2.2360   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946   -2.8825   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -1.4420   -3.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -1.8666   -3.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -2.3705   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.9073   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.0989   -4.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.4208   -3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    0.0667   -3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -2.2216   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -1.7609   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -2.0677   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -2.1086   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    0.5465   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -0.7559   -3.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.9459   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -1.3012   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 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
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 30 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 63  2  1  0
 19 10  1  0
 63 22  1  0
 61 24  1  0
 58 25  1  0
 56 28  1  0
 41 32  1  0
 52 43  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
 10 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  0
 16 83  1  0
 17 84  1  0
 18 85  1  0
 19 86  1  0
 20 87  1  0
 22 88  1  0
 23 89  1  0
 23 90  1  0
 24 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 32101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 37106  1  0
 38107  1  0
 39108  1  0
 40109  1  0
 41110  1  0
 43111  1  0
 45112  1  0
 46113  1  0
 46114  1  0
 47115  1  0
 48116  1  0
 49117  1  0
 50118  1  0
 51119  1  0
 52120  1  0
 53121  1  0
 54122  1  0
 54123  1  0
 55124  1  0
 55125  1  0
 57126  1  0
 57127  1  0
 57128  1  0
 58129  1  0
 59130  1  0
 59131  1  0
 60132  1  0
 60133  1  0
 62134  1  0
 62135  1  0
 62136  1  0
 63137  1  0
M  END
Download

3D SDF for HMDB0248418 (Anemarsaponin B)

  Mrv1533004231514502D          

 63 70  0  0  0  0            999 V2000
    1.4327   -3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4086   -2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2286   -2.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5372   -3.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0259   -4.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3859   -4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746   -4.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5659   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2346   -5.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0773   -3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573   -3.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147   -5.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834   -5.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720   -6.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407   -7.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634   -5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -6.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -5.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9547   -5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
  9 50  1  0  0  0  0
  5 50  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 53 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248418

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=C(C)C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3

> <INCHI_KEY>
ROHLIYKWVMBBFX-UHFFFAOYSA-N

> <FORMULA>
C45H74O18

> <MOLECULAR_WEIGHT>
903.069

> <EXACT_MASS>
902.487515543

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
98.29989842445829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.0624574909999984

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.313559223324404

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847561668244904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377298756638

> <JCHEM_POLAR_SURFACE_AREA>
287.14

> <JCHEM_REFRACTIVITY>
219.83680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248418 (Anemarsaponin B)

HMDB0248418
     RDKit          3D
Anemarsaponin B
137144  0  0  0  0  0  0  0  0999 V2000
    5.3719   -1.0804   -2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -0.0948   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    1.1660   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.6762   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358    1.8857   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5065    2.8814    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    2.7151    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9249    3.1250    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775    2.0754    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    1.3571    2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116    1.3850    3.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635    1.0751    2.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3434    0.8898    3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480    0.5760    3.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5684   -0.2009    1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6329   -0.0415    1.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3306   -0.5363    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673   -1.9285    0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0799   -0.1320    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0044   -0.8253    3.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    1.7764   -0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    0.8162    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    1.1449    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    0.9578   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.9169   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.7862    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891    1.0372    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.3342   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -0.7656   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -1.1720   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -2.0047   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0320   -1.5861   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7360   -2.5194   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9894   -3.7229   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -4.6961   -1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661   -4.7336   -3.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0007   -3.9029    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3562   -4.0176    0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3567   -2.7956    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712   -2.9991    0.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6434   -1.4886    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2551   -0.3597    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2862    0.5120    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3390    0.5872    2.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4876    1.2622    2.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2624    2.1045    4.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4140    2.7706    4.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1356    2.0287    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9686    3.0009    2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1802    2.7736    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8053    4.0111    1.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0099    1.9064    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598    1.9167   -0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -1.7811   -2.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -1.6520   -2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -0.2036   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.5482   -3.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -0.1562   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.4841   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -1.4912   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -0.1699   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    0.1388   -3.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.3125   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -1.8551   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -1.6486   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403   -0.6449   -3.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    2.6703   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    1.0545   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    0.8668   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870    2.2289   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    3.8977   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    3.3681    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031    1.6920    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    3.2097    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8223    3.9537    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    3.6174   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    1.6222    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9335    1.9174    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2259    1.7135    4.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9173   -0.0315    4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6861   -0.3615    3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8535   -1.0616    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2698    0.1215    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3872    0.0056    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338   -2.0930    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987   -0.3740    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008   -1.5176    3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    0.4595    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.4246    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    2.1995    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    1.8837   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    1.8895   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.2034    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.5323    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    2.1480    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.7423    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403    1.0719   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -1.5739   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -0.2738    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2210   -0.2617   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0823   -0.5797   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9564   -4.1630   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061   -4.3521   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -5.7048   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -3.9960   -3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5641   -4.8891    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9120   -4.2792   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7720   -2.8852    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127   -2.5470    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7679   -1.4446    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789    0.1367    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2131    0.4519    3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8868    1.4564    5.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4640    2.8705    4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2784    3.7455    4.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8376    1.3864    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8081    2.5221    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7053    2.9758    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5900    4.5704    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841    2.2718    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4389    2.2360   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946   -2.8825   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -1.4420   -3.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -1.8666   -3.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -2.3705   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.9073   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.0989   -4.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.4208   -3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    0.0667   -3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -2.2216   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -1.7609   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -2.0677   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -2.1086   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    0.5465   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -0.7559   -3.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.9459   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -1.3012   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 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
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 30 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 63  2  1  0
 19 10  1  0
 63 22  1  0
 61 24  1  0
 58 25  1  0
 56 28  1  0
 41 32  1  0
 52 43  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
 10 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  0
 16 83  1  0
 17 84  1  0
 18 85  1  0
 19 86  1  0
 20 87  1  0
 22 88  1  0
 23 89  1  0
 23 90  1  0
 24 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 32101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 37106  1  0
 38107  1  0
 39108  1  0
 40109  1  0
 41110  1  0
 43111  1  0
 45112  1  0
 46113  1  0
 46114  1  0
 47115  1  0
 48116  1  0
 49117  1  0
 50118  1  0
 51119  1  0
 52120  1  0
 53121  1  0
 54122  1  0
 54123  1  0
 55124  1  0
 55125  1  0
 57126  1  0
 57127  1  0
 57128  1  0
 58129  1  0
 59130  1  0
 59131  1  0
 60132  1  0
 60133  1  0
 62134  1  0
 62135  1  0
 62136  1  0
 63137  1  0
M  END
Download

PDB for HMDB0248418 (Anemarsaponin B)

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       2.674  -5.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.142  -4.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.647  -3.945   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.684  -5.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      21.296  -5.377   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.827  -5.207   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      23.739  -6.448   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.269  -6.278   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      26.182  -7.519   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      23.120  -7.858   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.033  -9.099   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.590  -8.028   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.971  -9.438   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.678  -6.787   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.147  -6.956   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.529  -8.367   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.441  -9.608   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.822 -11.018   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.734 -12.259   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.116 -13.669   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.292 -11.188   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.673 -12.598   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.379  -9.947   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.849 -10.116   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.998  -8.536   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.105  -3.135   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.601  -3.463   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.436  -2.325   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.941  -2.653   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.978  -1.515   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.482  -1.843   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.519  -0.705   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.510  -0.047   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.547   1.091   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.005   0.281   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.538   1.748   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       0.031  -0.857   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.536  -0.529   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   25                                                  
CONECT    9    8   10   50                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    8   11   26                                             
CONECT   26   25                                                            
CONECT   27   17   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50    9    5                                                       
CONECT   51    2   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   53   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END
Download

3D PDB for HMDB0248418 (Anemarsaponin B)

COMPND    HMDB0248418
HETATM    1  C1  UNL     1       5.372  -1.080  -2.369  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.674  -0.095  -1.505  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.108   1.166  -1.239  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.354   1.676  -1.808  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.536   1.886  -0.988  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.507   2.881   0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.527   2.715   1.167  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.925   3.125   0.637  1.00  0.00           C  
HETATM    9  O1  UNL     1       9.578   2.075   1.134  1.00  0.00           O  
HETATM   10  C9  UNL     1       9.218   1.357   2.200  1.00  0.00           C  
HETATM   11  O2  UNL     1      10.212   1.385   3.223  1.00  0.00           O  
HETATM   12  C10 UNL     1      11.464   1.075   2.751  1.00  0.00           C  
HETATM   13  C11 UNL     1      12.343   0.890   3.997  1.00  0.00           C  
HETATM   14  O3  UNL     1      13.648   0.576   3.666  1.00  0.00           O  
HETATM   15  C12 UNL     1      11.568  -0.201   1.979  1.00  0.00           C  
HETATM   16  O4  UNL     1      12.633  -0.042   1.069  1.00  0.00           O  
HETATM   17  C13 UNL     1      10.331  -0.536   1.172  1.00  0.00           C  
HETATM   18  O5  UNL     1      10.367  -1.929   0.946  1.00  0.00           O  
HETATM   19  C14 UNL     1       9.080  -0.132   1.889  1.00  0.00           C  
HETATM   20  O6  UNL     1       9.004  -0.825   3.103  1.00  0.00           O  
HETATM   21  O7  UNL     1       4.196   1.776  -0.414  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.416   0.816   0.215  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.970   1.145   0.356  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.424   0.958  -1.041  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.050   0.917  -1.106  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.722   0.786   0.237  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.189   1.037   0.126  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.889   0.334  -0.975  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.778  -0.766  -0.413  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.736  -1.172  -1.478  1.00  0.00           C  
HETATM   31  O8  UNL     1      -5.745  -2.005  -1.043  1.00  0.00           O  
HETATM   32  C24 UNL     1      -7.032  -1.586  -1.197  1.00  0.00           C  
HETATM   33  O9  UNL     1      -7.736  -2.519  -1.913  1.00  0.00           O  
HETATM   34  C25 UNL     1      -7.989  -3.723  -1.373  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.932  -4.696  -1.948  1.00  0.00           C  
HETATM   36  O10 UNL     1      -7.066  -4.734  -3.344  1.00  0.00           O  
HETATM   37  C27 UNL     1      -8.001  -3.903   0.081  1.00  0.00           C  
HETATM   38  O11 UNL     1      -9.356  -4.018   0.518  1.00  0.00           O  
HETATM   39  C28 UNL     1      -7.357  -2.796   0.858  1.00  0.00           C  
HETATM   40  O12 UNL     1      -5.971  -2.999   0.854  1.00  0.00           O  
HETATM   41  C29 UNL     1      -7.643  -1.489   0.219  1.00  0.00           C  
HETATM   42  O13 UNL     1      -7.255  -0.360   0.858  1.00  0.00           O  
HETATM   43  C30 UNL     1      -8.286   0.512   1.185  1.00  0.00           C  
HETATM   44  O14 UNL     1      -8.339   0.587   2.577  1.00  0.00           O  
HETATM   45  C31 UNL     1      -9.488   1.262   2.986  1.00  0.00           C  
HETATM   46  C32 UNL     1      -9.262   2.105   4.197  1.00  0.00           C  
HETATM   47  O15 UNL     1     -10.414   2.771   4.582  1.00  0.00           O  
HETATM   48  C33 UNL     1     -10.136   2.029   1.885  1.00  0.00           C  
HETATM   49  O16 UNL     1     -10.969   3.001   2.472  1.00  0.00           O  
HETATM   50  C34 UNL     1      -9.180   2.774   0.990  1.00  0.00           C  
HETATM   51  O17 UNL     1      -8.805   4.011   1.511  1.00  0.00           O  
HETATM   52  C35 UNL     1      -8.010   1.906   0.679  1.00  0.00           C  
HETATM   53  O18 UNL     1      -7.660   1.917  -0.668  1.00  0.00           O  
HETATM   54  C36 UNL     1      -3.955  -1.781  -2.623  1.00  0.00           C  
HETATM   55  C37 UNL     1      -2.473  -1.652  -2.430  1.00  0.00           C  
HETATM   56  C38 UNL     1      -2.080  -0.204  -2.084  1.00  0.00           C  
HETATM   57  C39 UNL     1      -2.462   0.548  -3.378  1.00  0.00           C  
HETATM   58  C40 UNL     1      -0.604  -0.156  -1.985  1.00  0.00           C  
HETATM   59  C41 UNL     1       0.010  -1.484  -1.620  1.00  0.00           C  
HETATM   60  C42 UNL     1       1.498  -1.491  -1.647  1.00  0.00           C  
HETATM   61  C43 UNL     1       2.178  -0.170  -1.651  1.00  0.00           C  
HETATM   62  C44 UNL     1       2.635   0.139  -3.066  1.00  0.00           C  
HETATM   63  C45 UNL     1       3.426  -0.313  -0.782  1.00  0.00           C  
HETATM   64  H1  UNL     1       4.623  -1.855  -2.685  1.00  0.00           H  
HETATM   65  H2  UNL     1       6.161  -1.649  -1.818  1.00  0.00           H  
HETATM   66  H3  UNL     1       5.740  -0.645  -3.322  1.00  0.00           H  
HETATM   67  H4  UNL     1       6.099   2.670  -2.341  1.00  0.00           H  
HETATM   68  H5  UNL     1       6.675   1.055  -2.711  1.00  0.00           H  
HETATM   69  H6  UNL     1       7.892   0.867  -0.633  1.00  0.00           H  
HETATM   70  H7  UNL     1       8.387   2.229  -1.707  1.00  0.00           H  
HETATM   71  H8  UNL     1       7.271   3.898  -0.438  1.00  0.00           H  
HETATM   72  H9  UNL     1       5.611   3.368   0.958  1.00  0.00           H  
HETATM   73  H10 UNL     1       6.203   1.692   1.389  1.00  0.00           H  
HETATM   74  H11 UNL     1       6.888   3.210   2.141  1.00  0.00           H  
HETATM   75  H12 UNL     1       8.822   3.954   1.406  1.00  0.00           H  
HETATM   76  H13 UNL     1       9.518   3.617  -0.188  1.00  0.00           H  
HETATM   77  H14 UNL     1       8.300   1.622   2.738  1.00  0.00           H  
HETATM   78  H15 UNL     1      11.933   1.917   2.189  1.00  0.00           H  
HETATM   79  H16 UNL     1      12.226   1.714   4.714  1.00  0.00           H  
HETATM   80  H17 UNL     1      11.917  -0.031   4.494  1.00  0.00           H  
HETATM   81  H18 UNL     1      13.686  -0.362   3.351  1.00  0.00           H  
HETATM   82  H19 UNL     1      11.854  -1.062   2.629  1.00  0.00           H  
HETATM   83  H20 UNL     1      12.270   0.121   0.164  1.00  0.00           H  
HETATM   84  H21 UNL     1      10.387   0.006   0.213  1.00  0.00           H  
HETATM   85  H22 UNL     1      10.834  -2.093   0.102  1.00  0.00           H  
HETATM   86  H23 UNL     1       8.199  -0.374   1.309  1.00  0.00           H  
HETATM   87  H24 UNL     1       9.701  -1.518   3.201  1.00  0.00           H  
HETATM   88  H25 UNL     1       3.864   0.459   1.179  1.00  0.00           H  
HETATM   89  H26 UNL     1       1.538   0.425   1.082  1.00  0.00           H  
HETATM   90  H27 UNL     1       1.846   2.199   0.686  1.00  0.00           H  
HETATM   91  H28 UNL     1       1.773   1.884  -1.597  1.00  0.00           H  
HETATM   92  H29 UNL     1      -0.452   1.890  -1.527  1.00  0.00           H  
HETATM   93  H30 UNL     1      -0.552  -0.203   0.708  1.00  0.00           H  
HETATM   94  H31 UNL     1      -0.308   1.532   0.963  1.00  0.00           H  
HETATM   95  H32 UNL     1      -2.324   2.148   0.072  1.00  0.00           H  
HETATM   96  H33 UNL     1      -2.648   0.742   1.096  1.00  0.00           H  
HETATM   97  H34 UNL     1      -3.640   1.072  -1.386  1.00  0.00           H  
HETATM   98  H35 UNL     1      -3.121  -1.574  -0.043  1.00  0.00           H  
HETATM   99  H36 UNL     1      -4.303  -0.274   0.461  1.00  0.00           H  
HETATM  100  H37 UNL     1      -5.221  -0.262  -1.884  1.00  0.00           H  
HETATM  101  H38 UNL     1      -7.082  -0.580  -1.659  1.00  0.00           H  
HETATM  102  H39 UNL     1      -8.956  -4.163  -1.798  1.00  0.00           H  
HETATM  103  H40 UNL     1      -5.906  -4.352  -1.712  1.00  0.00           H  
HETATM  104  H41 UNL     1      -7.056  -5.705  -1.517  1.00  0.00           H  
HETATM  105  H42 UNL     1      -6.509  -3.996  -3.730  1.00  0.00           H  
HETATM  106  H43 UNL     1      -7.564  -4.889   0.414  1.00  0.00           H  
HETATM  107  H44 UNL     1      -9.912  -4.279  -0.279  1.00  0.00           H  
HETATM  108  H45 UNL     1      -7.772  -2.885   1.892  1.00  0.00           H  
HETATM  109  H46 UNL     1      -5.513  -2.547   1.601  1.00  0.00           H  
HETATM  110  H47 UNL     1      -8.768  -1.445   0.093  1.00  0.00           H  
HETATM  111  H48 UNL     1      -9.279   0.137   0.862  1.00  0.00           H  
HETATM  112  H49 UNL     1     -10.213   0.452   3.286  1.00  0.00           H  
HETATM  113  H50 UNL     1      -8.887   1.456   5.042  1.00  0.00           H  
HETATM  114  H51 UNL     1      -8.464   2.871   4.049  1.00  0.00           H  
HETATM  115  H52 UNL     1     -10.278   3.745   4.676  1.00  0.00           H  
HETATM  116  H53 UNL     1     -10.838   1.386   1.269  1.00  0.00           H  
HETATM  117  H54 UNL     1     -11.808   2.522   2.720  1.00  0.00           H  
HETATM  118  H55 UNL     1      -9.705   2.976   0.012  1.00  0.00           H  
HETATM  119  H56 UNL     1      -9.590   4.570   1.704  1.00  0.00           H  
HETATM  120  H57 UNL     1      -7.084   2.272   1.215  1.00  0.00           H  
HETATM  121  H58 UNL     1      -8.439   2.236  -1.178  1.00  0.00           H  
HETATM  122  H59 UNL     1      -4.195  -2.882  -2.592  1.00  0.00           H  
HETATM  123  H60 UNL     1      -4.335  -1.442  -3.594  1.00  0.00           H  
HETATM  124  H61 UNL     1      -2.008  -1.867  -3.423  1.00  0.00           H  
HETATM  125  H62 UNL     1      -2.183  -2.371  -1.667  1.00  0.00           H  
HETATM  126  H63 UNL     1      -3.487   0.907  -3.335  1.00  0.00           H  
HETATM  127  H64 UNL     1      -2.303  -0.099  -4.267  1.00  0.00           H  
HETATM  128  H65 UNL     1      -1.785   1.421  -3.471  1.00  0.00           H  
HETATM  129  H66 UNL     1      -0.175   0.067  -3.014  1.00  0.00           H  
HETATM  130  H67 UNL     1      -0.335  -2.222  -2.403  1.00  0.00           H  
HETATM  131  H68 UNL     1      -0.316  -1.761  -0.598  1.00  0.00           H  
HETATM  132  H69 UNL     1       1.884  -2.068  -2.543  1.00  0.00           H  
HETATM  133  H70 UNL     1       1.907  -2.109  -0.790  1.00  0.00           H  
HETATM  134  H71 UNL     1       3.663   0.546  -3.121  1.00  0.00           H  
HETATM  135  H72 UNL     1       2.625  -0.756  -3.722  1.00  0.00           H  
HETATM  136  H73 UNL     1       1.979   0.946  -3.448  1.00  0.00           H  
HETATM  137  H74 UNL     1       3.406  -1.301  -0.248  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    3   63
CONECT    3    4   21
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    8   71
CONECT    7   72   73   74
CONECT    8    9   75   76
CONECT    9   10
CONECT   10   11   19   77
CONECT   11   12
CONECT   12   13   15   78
CONECT   13   14   79   80
CONECT   14   81
CONECT   15   16   17   82
CONECT   16   83
CONECT   17   18   19   84
CONECT   18   85
CONECT   19   20   86
CONECT   20   87
CONECT   21   22
CONECT   22   23   63   88
CONECT   23   24   89   90
CONECT   24   25   61   91
CONECT   25   26   58   92
CONECT   26   27   93   94
CONECT   27   28   95   96
CONECT   28   29   56   97
CONECT   29   30   98   99
CONECT   30   31   54  100
CONECT   31   32
CONECT   32   33   41  101
CONECT   33   34
CONECT   34   35   37  102
CONECT   35   36  103  104
CONECT   36  105
CONECT   37   38   39  106
CONECT   38  107
CONECT   39   40   41  108
CONECT   40  109
CONECT   41   42  110
CONECT   42   43
CONECT   43   44   52  111
CONECT   44   45
CONECT   45   46   48  112
CONECT   46   47  113  114
CONECT   47  115
CONECT   48   49   50  116
CONECT   49  117
CONECT   50   51   52  118
CONECT   51  119
CONECT   52   53  120
CONECT   53  121
CONECT   54   55  122  123
CONECT   55   56  124  125
CONECT   56   57   58
CONECT   57  126  127  128
CONECT   58   59  129
CONECT   59   60  130  131
CONECT   60   61  132  133
CONECT   61   62   63
CONECT   62  134  135  136
CONECT   63  137
END
Download

SMILES for HMDB0248418 (Anemarsaponin B)

CC(CCC1=C(C)C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O
Download

INCHI for HMDB0248418 (Anemarsaponin B)

InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
26-O-beta-D-Glucopyranosyl-furost-20(22)-ene-3-beta,26-diol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranosideHMDB
Chemical FormulaC45H74O18
Average Molecular Weight903.069
Monoisotopic Molecular Weight902.487515543
IUPAC Name2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC(CCC1=C(C)C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3
InChI KeyROHLIYKWVMBBFX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • Diterpenoid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Dihydrofuran
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • 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 locationSource
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-326.27230932474
DeepCCS[M+Na]+300.46230932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26502871
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53462233
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]