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Showing metabocard for Schidigerasaponin D5 (HMDB0036248)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:18:18 UTC
Update Date2022-03-07 02:54:50 UTC
HMDB IDHMDB0036248
Secondary Accession Numbers
  • HMDB36248
Metabolite Identification
Common NameSchidigerasaponin D5
DescriptionSchidigerasaponin D5, also known as timosaponin aiii, 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. Schidigerasaponin D5 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862843
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036248 (Schidigerasaponin D5)


  Mrv0541 02241211492D          

 52 59  0  0  0  0            999 V2000
    0.4723    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    3.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    1.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238    2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724    3.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    0.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -3.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -3.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587   -3.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6724   -1.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -1.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -1.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287    1.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    3.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    3.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -0.6490    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
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
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 39 40  1  0  0  0  0
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 40 43  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
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3D MOL for HMDB0036248 (Schidigerasaponin D5)

HMDB0036248
     RDKit          3D
Schidigerasaponin D5
116123  0  0  0  0  0  0  0  0999 V2000
   10.7629    0.5152   -2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    0.6621   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    2.0749   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3688    2.0072    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3256    0.8927   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -0.3275    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411   -0.3151   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.0569   -1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    1.4403   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    0.2012   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.0602   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -0.4049   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -1.7689    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -2.2999   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.3724   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -1.4374    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -0.8547    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -1.8464    0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.9601    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -3.2278    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -4.2471    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -5.4302    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -5.8182    2.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349   -3.8863   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -5.0309   -1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106   -2.7660   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851   -3.1998   -1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -1.8598    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939   -0.6017    0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2457   -0.0755    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664    1.0643    1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4505    2.0765    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    3.3925    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    3.3931    2.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225    2.2277   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    3.5906   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0913    1.5287   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1457    2.4464   -0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3123    0.2355   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5113    0.3818    0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    0.1960   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    0.9480   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.0529   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.1614   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.4992    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    1.9500   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    2.4182    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    1.3681    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    1.2915    2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    1.8365    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    1.0405    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    1.7467    2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5273    0.5958   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8377   -0.4745   -2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    1.3087   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    0.3943   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403    2.5237   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542    2.7162   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    1.7789    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621    2.9720    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -1.3255   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528   -0.0322    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    2.2380   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7151   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    0.2765   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -0.7164    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -0.5820   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -1.5354    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -2.4683    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -3.2309    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -2.6329   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.7241   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.8319    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -2.4918    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.3685    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -1.2291    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -4.6533    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -6.2887    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227   -5.1319    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -5.6077    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -3.7225   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -4.9136   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607   -2.1254   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9393   -3.6154   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4914   -2.3149    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6938   -0.8495    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    1.9077    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8106    3.6401    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102    4.2155    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555    3.9653    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921    1.8665   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8453    3.7667   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    1.3692   -2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9806    1.9760   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5249   -0.6118   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3234    0.8998    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    0.8824   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -0.2788   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    1.8556   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    1.2317    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.3451   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -0.8239   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.9032   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.2714    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    2.3252   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    2.4837    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    3.3022    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    2.7890   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    1.2087    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    0.4230    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    2.2680    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    2.9137    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    0.0216    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    1.2881    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210    2.8137    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795    1.5320    3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52114  1  0
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 52116  1  0
M  END
Download

3D SDF for HMDB0036248 (Schidigerasaponin D5)


  Mrv0541 02241211492D          

 52 59  0  0  0  0            999 V2000
    0.4723    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    3.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    1.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238    2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724    3.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    0.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -3.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -3.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587   -3.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6724   -1.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -1.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -1.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287    1.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    3.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    3.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -0.6490    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
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
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 15 23  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
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  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
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036248

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3

> <INCHI_KEY>
MMTWXUQMLQGAPC-UHFFFAOYSA-N

> <FORMULA>
C39H64O13

> <MOLECULAR_WEIGHT>
740.9177

> <EXACT_MASS>
740.434692134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
83.1403508003176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.791213643999999

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.700613227970958

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089851426942849

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873476

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
184.24250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036248 (Schidigerasaponin D5)

HMDB0036248
     RDKit          3D
Schidigerasaponin D5
116123  0  0  0  0  0  0  0  0999 V2000
   10.7629    0.5152   -2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    0.6621   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    2.0749   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3688    2.0072    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3256    0.8927   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -0.3275    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411   -0.3151   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.0569   -1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    1.4403   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    0.2012   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.0602   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -0.4049   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -1.7689    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -2.2999   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.3724   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -1.4374    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -0.8547    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -1.8464    0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.9601    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -3.2278    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -4.2471    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -5.4302    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -5.8182    2.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349   -3.8863   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -5.0309   -1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106   -2.7660   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851   -3.1998   -1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -1.8598    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939   -0.6017    0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2457   -0.0755    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664    1.0643    1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4505    2.0765    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    3.3925    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    3.3931    2.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225    2.2277   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    3.5906   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0913    1.5287   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1457    2.4464   -0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3123    0.2355   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5113    0.3818    0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    0.1960   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    0.9480   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.0529   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.1614   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.4992    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    1.9500   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    2.4182    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    1.3681    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    1.2915    2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    1.8365    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    1.0405    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    1.7467    2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5273    0.5958   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8377   -0.4745   -2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    1.3087   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    0.3943   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403    2.5237   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542    2.7162   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    1.7789    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621    2.9720    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -1.3255   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528   -0.0322    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    2.2380   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7151   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    0.2765   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -0.7164    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -0.5820   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -1.5354    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -2.4683    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -3.2309    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -2.6329   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.7241   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.8319    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -2.4918    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.3685    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -1.2291    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -4.6533    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -6.2887    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227   -5.1319    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -5.6077    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -3.7225   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -4.9136   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607   -2.1254   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9393   -3.6154   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4914   -2.3149    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6938   -0.8495    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    1.9077    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8106    3.6401    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102    4.2155    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555    3.9653    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921    1.8665   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8453    3.7667   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    1.3692   -2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9806    1.9760   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5249   -0.6118   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3234    0.8998    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    0.8824   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -0.2788   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    1.8556   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    1.2317    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.3451   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -0.8239   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.9032   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.2714    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    2.3252   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    2.4837    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    3.3022    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    2.7890   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    1.2087    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    0.4230    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    2.2680    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    2.9137    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    0.0216    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    1.2881    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210    2.8137    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795    1.5320    3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 52116  1  0
M  END
Download

PDB for HMDB0036248 (Schidigerasaponin D5)

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       0.882   2.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.882   1.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.453   1.869   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.785   1.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.785  -0.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.453  -1.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.882  -0.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.216  -1.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.549  -0.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.549   1.099   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.883   1.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.346   1.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.252   2.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.346   3.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.252   5.131   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.777   6.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.216   1.869   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.216   3.409   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.549   4.179   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.883   3.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.045   4.941   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.718   3.116   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.718   4.656   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.124   4.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.369   4.933   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.210   6.466   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.455   7.372   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.120  -1.211   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.452  -0.441   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.452   1.099   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.787   1.869   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.787   3.409   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.122   4.179   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.787  -5.832   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.122  -5.061   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.454  -5.832   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.454  -7.372   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -11.123  -5.832   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.788  -5.061   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.788  -3.522   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.123  -2.751   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.455  -3.522   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.454  -2.751   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.122  -3.522   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.787  -2.751   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.787  -1.211   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.122  -0.441   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.122   1.099   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.454   1.869   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.801   7.092   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.556   6.186   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.454  -1.211   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15                                                            
CONECT   17    2   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   11   14   19   21                                             
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   15   22   24   51                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   50                                                  
CONECT   27   26                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   48                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   34   36   44                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   36   38   40                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44                                                       
CONECT   44   35   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   29   45   47                                                  
CONECT   47   46   48   52                                                  
CONECT   48   31   47   49                                                  
CONECT   49   48                                                            
CONECT   50   26   51                                                       
CONECT   51   23   50                                                       
CONECT   52   47                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END
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3D PDB for HMDB0036248 (Schidigerasaponin D5)

COMPND    HMDB0259101
HETATM    1  C1  UNL     1      11.726  -1.283  -0.669  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.323  -0.753  -0.880  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.279  -1.830  -0.820  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.096  -1.479   0.017  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.744  -0.033   0.006  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.799   0.842  -0.087  1.00  0.00           O  
HETATM    7  C6  UNL     1      10.039   0.303   0.142  1.00  0.00           C  
HETATM    8  O2  UNL     1       6.780   0.296  -0.974  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.565  -0.252  -0.511  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.386   0.655  -0.784  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.813   1.067   0.524  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.306   0.973   0.625  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.648   2.080  -0.146  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.368   1.615  -0.728  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.446   0.737   0.200  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.749   0.472  -0.459  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.512  -0.723   0.038  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.472  -1.064  -0.944  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.767  -0.961  -0.443  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.492  -2.122  -0.499  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.963  -2.443  -1.750  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.821  -3.932  -1.932  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.506  -4.357  -1.826  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.343  -1.672  -2.862  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.003  -2.040  -4.045  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.656  -0.190  -2.648  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.929   0.026  -3.133  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.443   0.179  -1.224  1.00  0.00           C  
HETATM   29  O8  UNL     1      -6.603   0.479  -0.576  1.00  0.00           O  
HETATM   30  C22 UNL     1      -6.630   1.741   0.002  1.00  0.00           C  
HETATM   31  O9  UNL     1      -6.619   1.770   1.365  1.00  0.00           O  
HETATM   32  C23 UNL     1      -7.875   1.632   1.908  1.00  0.00           C  
HETATM   33  C24 UNL     1      -8.462   0.259   1.699  1.00  0.00           C  
HETATM   34  O10 UNL     1      -7.591  -0.655   2.339  1.00  0.00           O  
HETATM   35  C25 UNL     1      -8.804   2.750   1.568  1.00  0.00           C  
HETATM   36  O11 UNL     1     -10.067   2.346   1.165  1.00  0.00           O  
HETATM   37  C26 UNL     1      -8.123   3.607   0.508  1.00  0.00           C  
HETATM   38  O12 UNL     1      -7.209   4.482   1.025  1.00  0.00           O  
HETATM   39  C27 UNL     1      -7.582   2.704  -0.586  1.00  0.00           C  
HETATM   40  O13 UNL     1      -8.734   2.121  -1.154  1.00  0.00           O  
HETATM   41  C28 UNL     1      -1.697  -1.942   0.264  1.00  0.00           C  
HETATM   42  C29 UNL     1      -0.225  -1.746  -0.011  1.00  0.00           C  
HETATM   43  C30 UNL     1       0.322  -0.494   0.613  1.00  0.00           C  
HETATM   44  C31 UNL     1       0.166  -0.627   2.109  1.00  0.00           C  
HETATM   45  C32 UNL     1       1.764  -0.341   0.187  1.00  0.00           C  
HETATM   46  C33 UNL     1       2.670  -1.420   0.714  1.00  0.00           C  
HETATM   47  C34 UNL     1       3.498  -0.982   1.871  1.00  0.00           C  
HETATM   48  C35 UNL     1       4.426   0.181   1.586  1.00  0.00           C  
HETATM   49  C36 UNL     1       4.590   0.910   2.909  1.00  0.00           C  
HETATM   50  C37 UNL     1       5.675  -0.316   0.994  1.00  0.00           C  
HETATM   51  C38 UNL     1       6.947   0.365   1.268  1.00  0.00           C  
HETATM   52  C39 UNL     1       6.970   1.852   1.273  1.00  0.00           C  
HETATM   53  H1  UNL     1      11.912  -1.356   0.427  1.00  0.00           H  
HETATM   54  H2  UNL     1      12.414  -0.500  -1.051  1.00  0.00           H  
HETATM   55  H3  UNL     1      11.935  -2.208  -1.226  1.00  0.00           H  
HETATM   56  H4  UNL     1      10.265  -0.290  -1.873  1.00  0.00           H  
HETATM   57  H5  UNL     1       8.905  -2.108  -1.842  1.00  0.00           H  
HETATM   58  H6  UNL     1       9.753  -2.748  -0.404  1.00  0.00           H  
HETATM   59  H7  UNL     1       7.221  -2.090  -0.275  1.00  0.00           H  
HETATM   60  H8  UNL     1       8.355  -1.758   1.080  1.00  0.00           H  
HETATM   61  H9  UNL     1      10.786   1.131   0.074  1.00  0.00           H  
HETATM   62  H10 UNL     1      10.067  -0.064   1.186  1.00  0.00           H  
HETATM   63  H11 UNL     1       5.486  -1.231  -1.001  1.00  0.00           H  
HETATM   64  H12 UNL     1       4.826   1.586  -1.251  1.00  0.00           H  
HETATM   65  H13 UNL     1       3.679   0.255  -1.511  1.00  0.00           H  
HETATM   66  H14 UNL     1       4.047   2.135   0.799  1.00  0.00           H  
HETATM   67  H15 UNL     1       2.102   1.168   1.723  1.00  0.00           H  
HETATM   68  H16 UNL     1       2.339   2.299  -1.012  1.00  0.00           H  
HETATM   69  H17 UNL     1       1.544   3.004   0.471  1.00  0.00           H  
HETATM   70  H18 UNL     1       0.536   1.108  -1.722  1.00  0.00           H  
HETATM   71  H19 UNL     1      -0.261   2.499  -0.963  1.00  0.00           H  
HETATM   72  H20 UNL     1      -0.648   1.333   1.107  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.442   1.336  -0.405  1.00  0.00           H  
HETATM   74  H22 UNL     1      -1.565   0.328  -1.559  1.00  0.00           H  
HETATM   75  H23 UNL     1      -3.093  -0.487   0.952  1.00  0.00           H  
HETATM   76  H24 UNL     1      -4.754  -0.626   0.614  1.00  0.00           H  
HETATM   77  H25 UNL     1      -7.058  -2.227  -1.761  1.00  0.00           H  
HETATM   78  H26 UNL     1      -6.255  -4.197  -2.925  1.00  0.00           H  
HETATM   79  H27 UNL     1      -6.448  -4.412  -1.156  1.00  0.00           H  
HETATM   80  H28 UNL     1      -3.917  -3.573  -1.946  1.00  0.00           H  
HETATM   81  H29 UNL     1      -4.268  -1.818  -2.997  1.00  0.00           H  
HETATM   82  H30 UNL     1      -5.382  -2.311  -4.754  1.00  0.00           H  
HETATM   83  H31 UNL     1      -4.954   0.334  -3.345  1.00  0.00           H  
HETATM   84  H32 UNL     1      -7.105  -0.479  -3.961  1.00  0.00           H  
HETATM   85  H33 UNL     1      -4.687   0.996  -1.198  1.00  0.00           H  
HETATM   86  H34 UNL     1      -5.586   2.160  -0.282  1.00  0.00           H  
HETATM   87  H35 UNL     1      -7.704   1.715   3.039  1.00  0.00           H  
HETATM   88  H36 UNL     1      -8.554   0.005   0.644  1.00  0.00           H  
HETATM   89  H37 UNL     1      -9.441   0.160   2.227  1.00  0.00           H  
HETATM   90  H38 UNL     1      -8.053  -1.519   2.462  1.00  0.00           H  
HETATM   91  H39 UNL     1      -8.931   3.406   2.447  1.00  0.00           H  
HETATM   92  H40 UNL     1     -10.549   3.198   0.917  1.00  0.00           H  
HETATM   93  H41 UNL     1      -8.935   4.204   0.035  1.00  0.00           H  
HETATM   94  H42 UNL     1      -6.401   4.070   1.409  1.00  0.00           H  
HETATM   95  H43 UNL     1      -7.114   3.409  -1.322  1.00  0.00           H  
HETATM   96  H44 UNL     1      -8.615   1.196  -1.385  1.00  0.00           H  
HETATM   97  H45 UNL     1      -1.765  -2.219   1.344  1.00  0.00           H  
HETATM   98  H46 UNL     1      -2.051  -2.846  -0.287  1.00  0.00           H  
HETATM   99  H47 UNL     1       0.313  -2.654   0.311  1.00  0.00           H  
HETATM  100  H48 UNL     1      -0.117  -1.718  -1.126  1.00  0.00           H  
HETATM  101  H49 UNL     1       0.576   0.226   2.681  1.00  0.00           H  
HETATM  102  H50 UNL     1      -0.949  -0.573   2.298  1.00  0.00           H  
HETATM  103  H51 UNL     1       0.482  -1.607   2.497  1.00  0.00           H  
HETATM  104  H52 UNL     1       1.828  -0.381  -0.920  1.00  0.00           H  
HETATM  105  H53 UNL     1       3.365  -1.803  -0.083  1.00  0.00           H  
HETATM  106  H54 UNL     1       2.137  -2.339   1.046  1.00  0.00           H  
HETATM  107  H55 UNL     1       2.821  -0.721   2.714  1.00  0.00           H  
HETATM  108  H56 UNL     1       4.083  -1.859   2.216  1.00  0.00           H  
HETATM  109  H57 UNL     1       5.527   0.618   3.378  1.00  0.00           H  
HETATM  110  H58 UNL     1       4.456   2.007   2.809  1.00  0.00           H  
HETATM  111  H59 UNL     1       3.783   0.614   3.645  1.00  0.00           H  
HETATM  112  H60 UNL     1       5.807  -1.399   1.247  1.00  0.00           H  
HETATM  113  H61 UNL     1       7.481   0.009   2.174  1.00  0.00           H  
HETATM  114  H62 UNL     1       6.759   2.330   2.254  1.00  0.00           H  
HETATM  115  H63 UNL     1       6.400   2.309   0.432  1.00  0.00           H  
HETATM  116  H64 UNL     1       8.034   2.186   1.056  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3    7   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6    8   51
CONECT    6    7
CONECT    7   61   62
CONECT    8    9
CONECT    9   10   50   63
CONECT   10   11   64   65
CONECT   11   12   48   66
CONECT   12   13   45   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   43   72
CONECT   16   17   73   74
CONECT   17   18   41   75
CONECT   18   19
CONECT   19   20   28   76
CONECT   20   21
CONECT   21   22   24   77
CONECT   22   23   78   79
CONECT   23   80
CONECT   24   25   26   81
CONECT   25   82
CONECT   26   27   28   83
CONECT   27   84
CONECT   28   29   85
CONECT   29   30
CONECT   30   31   39   86
CONECT   31   32
CONECT   32   33   35   87
CONECT   33   34   88   89
CONECT   34   90
CONECT   35   36   37   91
CONECT   36   92
CONECT   37   38   39   93
CONECT   38   94
CONECT   39   40   95
CONECT   40   96
CONECT   41   42   97   98
CONECT   42   43   99  100
CONECT   43   44   45
CONECT   44  101  102  103
CONECT   45   46  104
CONECT   46   47  105  106
CONECT   47   48  107  108
CONECT   48   49   50
CONECT   49  109  110  111
CONECT   50   51  112
CONECT   51   52  113
CONECT   52  114  115  116
END
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SMILES for HMDB0036248 (Schidigerasaponin D5)

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1
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INCHI for HMDB0036248 (Schidigerasaponin D5)

InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Timosaponin aiiiMeSH
Chemical FormulaC39H64O13
Average Molecular Weight740.9177
Monoisotopic Molecular Weight740.434692134
IUPAC Name2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number266998-04-3
SMILES
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3
InChI KeyMMTWXUQMLQGAPC-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
  • Triterpenoid
  • Spirostane skeleton
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
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 Solubility0.13 g/LALOGPS
logP1.75ALOGPS
logP1.79ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.09ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area196.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity184.24 m³·mol⁻¹ChemAxon
Polarizability83.14 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+264.09231661259
DarkChem[M-H]-250.14931661259
DeepCCS[M-2H]-299.25330932474
DeepCCS[M+Na]+273.79230932474
AllCCS[M+H]+260.832859911
AllCCS[M+H-H2O]+260.732859911
AllCCS[M+NH4]+260.932859911
AllCCS[M+Na]+261.032859911
AllCCS[M-H]-235.032859911
AllCCS[M+Na-2H]-240.132859911
AllCCS[M+HCOO]-245.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Schidigerasaponin D5CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO13662.3Standard polar33892256
Schidigerasaponin D5CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO14967.9Standard non polar33892256
Schidigerasaponin D5CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO15700.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Schidigerasaponin D5,1TMS,isomer #1CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5632.8Semi standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #1CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5381.5Standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #2CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5609.6Semi standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #2CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5355.0Standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #3CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5609.0Semi standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #3CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5339.0Standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #4CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5627.3Semi standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #4CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5386.1Standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #5CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5611.9Semi standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #5CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5336.8Standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #6CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5581.8Semi standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #6CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5346.4Standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #7CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5583.3Semi standard non polar33892256
Schidigerasaponin D5,1TMS,isomer #7CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5342.0Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #1CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5501.7Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #1CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5431.3Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #10CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5427.2Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #10CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5385.6Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #11CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5440.2Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #11CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5389.5Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #12CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5487.7Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #12CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5401.3Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #13CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5463.0Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #13CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5360.5Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #14CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5413.4Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #14CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5364.2Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #15CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5422.9Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #15CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5375.5Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #16CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5505.7Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #16CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5405.6Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #17CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5476.1Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #17CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5420.4Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #18CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5480.1Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #18CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5402.5Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #19CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5451.5Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #19CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5366.7Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #2CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5498.3Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #2CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5405.7Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #20CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5439.9Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #20CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5387.6Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #21CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5443.9Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #21CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5364.8Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #3CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5536.6Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #3CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5438.8Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #4CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5510.8Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #4CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5396.9Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #5CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5468.9Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #5CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5405.3Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #6CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5480.2Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #6CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C5403.7Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #7CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5477.9Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #7CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5356.8Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #8CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5497.4Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #8CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5419.6Standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #9CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5475.2Semi standard non polar33892256
Schidigerasaponin D5,2TMS,isomer #9CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5379.9Standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #1CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5811.2Semi standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #1CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5642.7Standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #2CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5807.1Semi standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #2CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5590.2Standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #3CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5810.6Semi standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #3CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5571.3Standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #4CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5804.3Semi standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #4CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5653.0Standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #5CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5817.7Semi standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #5CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C5578.6Standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #6CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5791.6Semi standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #6CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C5576.9Standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #7CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C5789.9Semi standard non polar33892256
Schidigerasaponin D5,1TBDMS,isomer #7CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C5580.8Standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 10V, Positive-QTOFsplash10-0300-5206791600-c9fc3e728440672f237f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 20V, Positive-QTOFsplash10-014i-3234940000-b98a85485168fa1c8f262015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 40V, Positive-QTOFsplash10-014i-9306610000-a54c3602ea438f04e3722015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 10V, Positive-QTOFsplash10-0300-5206791600-c9fc3e728440672f237f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 20V, Positive-QTOFsplash10-014i-3234940000-b98a85485168fa1c8f262015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 40V, Positive-QTOFsplash10-014i-9306610000-a54c3602ea438f04e3722015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 10V, Positive-QTOFsplash10-0300-5206791600-c9fc3e728440672f237f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 20V, Positive-QTOFsplash10-014i-3234940000-b98a85485168fa1c8f262015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 40V, Positive-QTOFsplash10-014i-9306610000-a54c3602ea438f04e3722015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 10V, Positive-QTOFsplash10-0300-5206791600-c9fc3e728440672f237f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 20V, Positive-QTOFsplash10-014i-3234940000-b98a85485168fa1c8f262015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 40V, Positive-QTOFsplash10-014i-9306610000-a54c3602ea438f04e3722015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 10V, Negative-QTOFsplash10-0170-8613763900-c5191978b51ae55533402015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 20V, Negative-QTOFsplash10-016r-2904640200-aa390efc4ad875543a462015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 40V, Negative-QTOFsplash10-014i-7902400000-e0e163a4823df0ad44b12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 10V, Negative-QTOFsplash10-0170-8613763900-c5191978b51ae55533402015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 20V, Negative-QTOFsplash10-016r-2904640200-aa390efc4ad875543a462015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 40V, Negative-QTOFsplash10-014i-7902400000-e0e163a4823df0ad44b12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 10V, Negative-QTOFsplash10-0170-8613763900-c5191978b51ae55533402015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 20V, Negative-QTOFsplash10-016r-2904640200-aa390efc4ad875543a462015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 40V, Negative-QTOFsplash10-014i-7902400000-e0e163a4823df0ad44b12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 10V, Negative-QTOFsplash10-0170-8613763900-c5191978b51ae55533402015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 20V, Negative-QTOFsplash10-016r-2904640200-aa390efc4ad875543a462015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 40V, Negative-QTOFsplash10-014i-7902400000-e0e163a4823df0ad44b12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Schidigerasaponin D5 10V, Negative-QTOFsplash10-000i-0000001900-4cf7ffe0e817ec452d822021-09-22Wishart 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 IDFDB020813
KNApSAcK IDNot Available
Chemspider ID2522307
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3272925
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.