Hmdb loader

Showing metabocard for b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] (HMDB0036245)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:18:01 UTC
Update Date2022-03-07 02:54:50 UTC
HMDB IDHMDB0036245
Secondary Accession Numbers
  • HMDB36245
Metabolite Identification
Common Nameb-Chlorogenin 3-[2'',4''-dirhamnosylglucoside]
Descriptionb-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 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. b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862842
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036245 (b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside])


  Mrv0541 02241208302D          

 62 70  0  0  0  0            999 V2000
   -1.6831    0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -0.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0412    1.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -0.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6002    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3743   -0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3723    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    1.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036245 (b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside])

HMDB0036245
     RDKit          3D
b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside]
136144  0  0  0  0  0  0  0  0999 V2000
   12.2223    1.1425    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7601    0.7181    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292    1.6998    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5399    1.7007    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0842    0.3410    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -0.5447    0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0615   -0.6223    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718   -0.2612    1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324   -1.0854    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -1.3132    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -1.5574    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -1.2530    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.3443    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -0.1427    2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    0.8006    3.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    0.3434    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    0.2989    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -0.3173    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -0.4911    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515    0.2819    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    1.2226    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070    1.6542    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264    1.3235    2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521    1.9810    3.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0263    3.8193   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8607    0.5475   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    0.0530   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -0.8450   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1749    0.4641   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881   -0.1291   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7037    2.0725   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3150    1.4213    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897    0.3204   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371    0.6455    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135    2.6899    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540    1.3950    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876    2.2248    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228    2.3035    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   -1.3726    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775   -0.8539    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765   -1.9742    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -0.3837    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -2.1657    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384   -2.6818    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -2.1923    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -0.9257    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    0.6030    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -1.0946    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.3263    3.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.3866    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    1.3431    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -0.2465    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    0.4212   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9278    2.8026    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8229    1.7880    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239    0.2723    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    1.3884    3.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7456    0.8650    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9685    1.8406   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6120    5.3631   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3936    6.0515    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2768    3.9627   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0884    5.5933   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8312   -1.2093   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -2.8248   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8797   -4.2307   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4075   -4.8876   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256   -3.0591   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -5.9994    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   -6.3763   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -4.8310    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541   -5.5960    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -2.9080    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827   -2.7265    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -1.8821   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240   -2.4311    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -2.4807   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -2.2805    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    1.1615   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    0.0640   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -0.5458   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -1.4270   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    1.2176    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.1972   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -0.3873   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    0.9704   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1634   -2.6318   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5029   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856   -2.5199   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065    0.6996    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491    1.5643   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381    0.3011   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    0.2489   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355   -1.2103   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 62134  1  0
 62135  1  0
 62136  1  0
M  END
Download

3D SDF for HMDB0036245 (b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside])


  Mrv0541 02241208302D          

 62 70  0  0  0  0            999 V2000
   -1.6831    0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -0.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412    1.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -0.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4558    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3743   -0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    1.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -3.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -0.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921   -0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -0.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    2.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    2.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    3.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    3.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    1.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0883    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 61  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
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 14 22  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 53 59  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036245

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O17/c1-18-7-12-45(55-17-18)19(2)30-28(62-45)15-25-23-14-27(47)26-13-22(8-10-43(26,5)24(23)9-11-44(25,30)6)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3

> <INCHI_KEY>
AXDIWOQMQMPLJH-UHFFFAOYSA-N

> <FORMULA>
C45H74O17

> <MOLECULAR_WEIGHT>
887.0589

> <EXACT_MASS>
886.492600942

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
96.92841214613469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.8054331346666683

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.371741396668199

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88374100407958

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813782831594935

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994

> <JCHEM_REFRACTIVITY>
215.1609

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036245 (b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside])

HMDB0036245
     RDKit          3D
b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside]
136144  0  0  0  0  0  0  0  0999 V2000
   12.2223    1.1425    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7601    0.7181    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292    1.6998    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5399    1.7007    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0036245 (b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside])

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  O   UNK     0      -3.142   1.100   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.476   1.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.476   3.410   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.809   4.180   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.476  -2.750   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.476  -1.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.142  -0.440   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.810  -1.210   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.478  -3.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.478  -5.060   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.810  -5.830   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -7.143  -2.750   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.809  -3.520   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.544   2.101   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.809   1.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.809  -0.440   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.143  -1.210   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -12.051   1.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.320   0.360   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.765  -0.166   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -10.606   2.406   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.425   1.415   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.476  -5.830   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.809  -5.060   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.143  -5.830   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.143  -7.370   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.511  -1.092   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.692  -0.101   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.140  -0.628   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -11.407  -2.144   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.192   2.640   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.192   1.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.860   1.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.475   1.100   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.475  -0.440   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.860  -1.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.192  -0.440   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.527  -1.210   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.859  -0.440   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.859   1.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.194   1.870   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.659   1.392   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.563   2.640   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.659   3.885   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.563   5.130   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.088   6.595   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.527  -2.750   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.527   1.870   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.527   3.410   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.859   4.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.194   3.410   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.355   4.940   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.435   4.028   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.682   4.935   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.521   6.464   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.765   7.370   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.114   7.091   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.867   6.187   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.028   4.655   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.028   3.115   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -9.810  -2.750   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -13.231   2.868   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6   13                                                       
CONECT    6    5    7   16                                                  
CONECT    7    1    6    8                                                  
CONECT    8    7   35                                                       
CONECT    9   10   12   61                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13    5   12   24                                                  
CONECT   14   15   22                                                       
CONECT   15    2   14   16                                                  
CONECT   16    6   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19   21   62                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   14   21   28                                                  
CONECT   23   24                                                            
CONECT   24   13   23   25                                                  
CONECT   25   10   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   22   27   29                                                  
CONECT   29   19   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   31   33   37   48                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35    8   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   32   36   38                                                  
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42   51                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   60                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   59                                                  
CONECT   46   45                                                            
CONECT   47   38                                                            
CONECT   48   32   40   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   41   44   50   52                                             
CONECT   52   51                                                            
CONECT   53   54   59                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   45   53   58   60                                             
CONECT   60   43   59                                                       
CONECT   61    9                                                            
CONECT   62   18                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END
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3D PDB for HMDB0036245 (b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside])

COMPND    HMDB0036245
HETATM    1  C1  UNL     1      12.222   1.142   0.307  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.760   0.718   1.687  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.729   1.700   2.227  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.540   1.701   1.314  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.084   0.341   0.909  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.096  -0.545   0.637  1.00  0.00           O  
HETATM    7  C6  UNL     1      11.062  -0.622   1.598  1.00  0.00           C  
HETATM    8  O2  UNL     1       8.272  -0.261   1.903  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.432  -1.085   1.213  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.073  -1.313   1.830  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.239  -1.557   0.551  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.826  -1.253   0.784  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.545  -0.344   1.968  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.099  -0.143   2.164  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.923   0.801   3.203  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.306   0.343   0.993  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.129   0.299   1.404  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.061  -0.317   0.404  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.305  -0.491   1.005  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.251   0.282   0.414  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.737   1.223   1.258  1.00  0.00           O  
HETATM   22  C17 UNL     1      -5.007   1.654   1.184  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.826   1.324   2.436  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.152   1.981   3.491  1.00  0.00           O  
HETATM   25  C19 UNL     1      -5.801   1.439  -0.060  1.00  0.00           C  
HETATM   26  O7  UNL     1      -6.136   2.639  -0.702  1.00  0.00           O  
HETATM   27  C20 UNL     1      -7.520   2.774  -0.869  1.00  0.00           C  
HETATM   28  O8  UNL     1      -8.026   3.819  -0.154  1.00  0.00           O  
HETATM   29  C21 UNL     1      -8.398   4.932  -0.860  1.00  0.00           C  
HETATM   30  C22 UNL     1      -8.982   5.941   0.106  1.00  0.00           C  
HETATM   31  C23 UNL     1      -9.564   4.482  -1.753  1.00  0.00           C  
HETATM   32  O9  UNL     1     -10.110   5.598  -2.383  1.00  0.00           O  
HETATM   33  C24 UNL     1      -8.947   3.597  -2.794  1.00  0.00           C  
HETATM   34  O10 UNL     1      -9.954   2.845  -3.421  1.00  0.00           O  
HETATM   35  C25 UNL     1      -7.854   2.716  -2.318  1.00  0.00           C  
HETATM   36  O11 UNL     1      -6.676   3.059  -3.027  1.00  0.00           O  
HETATM   37  C26 UNL     1      -5.064   0.617  -1.052  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.845   0.146  -2.091  1.00  0.00           O  
HETATM   39  C27 UNL     1      -4.334  -0.489  -0.318  1.00  0.00           C  
HETATM   40  O13 UNL     1      -5.212  -1.161   0.464  1.00  0.00           O  
HETATM   41  C28 UNL     1      -5.315  -2.516   0.302  1.00  0.00           C  
HETATM   42  O14 UNL     1      -6.559  -2.936  -0.151  1.00  0.00           O  
HETATM   43  C29 UNL     1      -6.489  -4.199  -0.698  1.00  0.00           C  
HETATM   44  C30 UNL     1      -5.984  -4.056  -2.124  1.00  0.00           C  
HETATM   45  C31 UNL     1      -5.659  -5.184   0.003  1.00  0.00           C  
HETATM   46  O15 UNL     1      -4.817  -5.877  -0.901  1.00  0.00           O  
HETATM   47  C32 UNL     1      -4.811  -4.735   1.125  1.00  0.00           C  
HETATM   48  O16 UNL     1      -4.997  -5.517   2.290  1.00  0.00           O  
HETATM   49  C33 UNL     1      -5.034  -3.302   1.564  1.00  0.00           C  
HETATM   50  O17 UNL     1      -6.189  -3.353   2.382  1.00  0.00           O  
HETATM   51  C34 UNL     1      -0.573  -1.658  -0.082  1.00  0.00           C  
HETATM   52  C35 UNL     1       0.936  -1.809  -0.029  1.00  0.00           C  
HETATM   53  C36 UNL     1       1.643  -0.471  -0.223  1.00  0.00           C  
HETATM   54  C37 UNL     1       1.116   0.100  -1.521  1.00  0.00           C  
HETATM   55  C38 UNL     1       3.096  -0.674  -0.397  1.00  0.00           C  
HETATM   56  C39 UNL     1       3.861   0.548  -0.813  1.00  0.00           C  
HETATM   57  C40 UNL     1       5.134   0.053  -1.414  1.00  0.00           C  
HETATM   58  C41 UNL     1       5.954  -0.845  -0.559  1.00  0.00           C  
HETATM   59  C42 UNL     1       6.506  -1.920  -1.502  1.00  0.00           C  
HETATM   60  C43 UNL     1       6.957  -0.077   0.144  1.00  0.00           C  
HETATM   61  C44 UNL     1       8.175   0.464  -0.331  1.00  0.00           C  
HETATM   62  C45 UNL     1       8.888  -0.129  -1.488  1.00  0.00           C  
HETATM   63  H1  UNL     1      11.704   2.073  -0.029  1.00  0.00           H  
HETATM   64  H2  UNL     1      13.315   1.421   0.357  1.00  0.00           H  
HETATM   65  H3  UNL     1      12.090   0.320  -0.406  1.00  0.00           H  
HETATM   66  H4  UNL     1      12.637   0.646   2.363  1.00  0.00           H  
HETATM   67  H5  UNL     1      11.213   2.690   2.220  1.00  0.00           H  
HETATM   68  H6  UNL     1      10.454   1.395   3.247  1.00  0.00           H  
HETATM   69  H7  UNL     1       8.688   2.225   1.835  1.00  0.00           H  
HETATM   70  H8  UNL     1       9.723   2.304   0.402  1.00  0.00           H  
HETATM   71  H9  UNL     1      11.818  -1.373   1.274  1.00  0.00           H  
HETATM   72  H10 UNL     1      10.678  -0.854   2.616  1.00  0.00           H  
HETATM   73  H11 UNL     1       7.877  -1.974   0.782  1.00  0.00           H  
HETATM   74  H12 UNL     1       5.798  -0.384   2.333  1.00  0.00           H  
HETATM   75  H13 UNL     1       6.036  -2.166   2.511  1.00  0.00           H  
HETATM   76  H14 UNL     1       5.338  -2.682   0.435  1.00  0.00           H  
HETATM   77  H15 UNL     1       3.241  -2.192   1.040  1.00  0.00           H  
HETATM   78  H16 UNL     1       3.910  -0.926   2.866  1.00  0.00           H  
HETATM   79  H17 UNL     1       4.063   0.603   1.968  1.00  0.00           H  
HETATM   80  H18 UNL     1       1.664  -1.095   2.564  1.00  0.00           H  
HETATM   81  H19 UNL     1       2.761   1.326   3.312  1.00  0.00           H  
HETATM   82  H20 UNL     1       1.621   1.387   0.787  1.00  0.00           H  
HETATM   83  H21 UNL     1      -0.496   1.343   1.599  1.00  0.00           H  
HETATM   84  H22 UNL     1      -0.303  -0.246   2.378  1.00  0.00           H  
HETATM   85  H23 UNL     1      -1.175   0.421  -0.407  1.00  0.00           H  
HETATM   86  H24 UNL     1      -2.742   0.862  -0.422  1.00  0.00           H  
HETATM   87  H25 UNL     1      -4.928   2.803   1.272  1.00  0.00           H  
HETATM   88  H26 UNL     1      -6.823   1.788   2.300  1.00  0.00           H  
HETATM   89  H27 UNL     1      -5.824   0.272   2.701  1.00  0.00           H  
HETATM   90  H28 UNL     1      -4.383   1.388   3.736  1.00  0.00           H  
HETATM   91  H29 UNL     1      -6.746   0.865   0.183  1.00  0.00           H  
HETATM   92  H30 UNL     1      -7.969   1.841  -0.411  1.00  0.00           H  
HETATM   93  H31 UNL     1      -7.612   5.363  -1.502  1.00  0.00           H  
HETATM   94  H32 UNL     1      -8.394   6.052   1.024  1.00  0.00           H  
HETATM   95  H33 UNL     1     -10.035   5.636   0.318  1.00  0.00           H  
HETATM   96  H34 UNL     1      -9.024   6.951  -0.364  1.00  0.00           H  
HETATM   97  H35 UNL     1     -10.277   3.963  -1.089  1.00  0.00           H  
HETATM   98  H36 UNL     1     -11.088   5.593  -2.169  1.00  0.00           H  
HETATM   99  H37 UNL     1      -8.561   4.290  -3.595  1.00  0.00           H  
HETATM  100  H38 UNL     1     -10.831   3.117  -3.094  1.00  0.00           H  
HETATM  101  H39 UNL     1      -8.070   1.658  -2.648  1.00  0.00           H  
HETATM  102  H40 UNL     1      -6.620   2.609  -3.887  1.00  0.00           H  
HETATM  103  H41 UNL     1      -4.296   1.291  -1.535  1.00  0.00           H  
HETATM  104  H42 UNL     1      -5.330   0.029  -2.929  1.00  0.00           H  
HETATM  105  H43 UNL     1      -3.831  -1.209  -1.004  1.00  0.00           H  
HETATM  106  H44 UNL     1      -4.597  -2.825  -0.486  1.00  0.00           H  
HETATM  107  H45 UNL     1      -7.559  -4.548  -0.806  1.00  0.00           H  
HETATM  108  H46 UNL     1      -4.880  -4.231  -2.086  1.00  0.00           H  
HETATM  109  H47 UNL     1      -6.407  -4.888  -2.710  1.00  0.00           H  
HETATM  110  H48 UNL     1      -6.226  -3.059  -2.544  1.00  0.00           H  
HETATM  111  H49 UNL     1      -6.336  -5.999   0.399  1.00  0.00           H  
HETATM  112  H50 UNL     1      -4.154  -6.376  -0.345  1.00  0.00           H  
HETATM  113  H51 UNL     1      -3.708  -4.831   0.901  1.00  0.00           H  
HETATM  114  H52 UNL     1      -5.954  -5.596   2.463  1.00  0.00           H  
HETATM  115  H53 UNL     1      -4.171  -2.908   2.125  1.00  0.00           H  
HETATM  116  H54 UNL     1      -6.883  -2.727   2.055  1.00  0.00           H  
HETATM  117  H55 UNL     1      -0.963  -1.882  -1.106  1.00  0.00           H  
HETATM  118  H56 UNL     1      -1.024  -2.431   0.574  1.00  0.00           H  
HETATM  119  H57 UNL     1       1.303  -2.481  -0.825  1.00  0.00           H  
HETATM  120  H58 UNL     1       1.201  -2.281   0.944  1.00  0.00           H  
HETATM  121  H59 UNL     1       0.838   1.162  -1.456  1.00  0.00           H  
HETATM  122  H60 UNL     1       1.893   0.064  -2.346  1.00  0.00           H  
HETATM  123  H61 UNL     1       0.311  -0.546  -1.984  1.00  0.00           H  
HETATM  124  H62 UNL     1       3.231  -1.427  -1.230  1.00  0.00           H  
HETATM  125  H63 UNL     1       4.138   1.218   0.036  1.00  0.00           H  
HETATM  126  H64 UNL     1       3.366   1.197  -1.544  1.00  0.00           H  
HETATM  127  H65 UNL     1       4.872  -0.387  -2.412  1.00  0.00           H  
HETATM  128  H66 UNL     1       5.739   0.970  -1.677  1.00  0.00           H  
HETATM  129  H67 UNL     1       7.163  -2.632  -1.006  1.00  0.00           H  
HETATM  130  H68 UNL     1       6.867  -1.503  -2.447  1.00  0.00           H  
HETATM  131  H69 UNL     1       5.586  -2.520  -1.785  1.00  0.00           H  
HETATM  132  H70 UNL     1       6.407   0.700   0.759  1.00  0.00           H  
HETATM  133  H71 UNL     1       8.049   1.564  -0.577  1.00  0.00           H  
HETATM  134  H72 UNL     1       9.938   0.301  -1.464  1.00  0.00           H  
HETATM  135  H73 UNL     1       8.500   0.249  -2.480  1.00  0.00           H  
HETATM  136  H74 UNL     1       9.035  -1.210  -1.465  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    7   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6    8   61
CONECT    6    7
CONECT    7   71   72
CONECT    8    9
CONECT    9   10   60   73
CONECT   10   11   74   75
CONECT   11   12   58   76
CONECT   12   13   55   77
CONECT   13   14   78   79
CONECT   14   15   16   80
CONECT   15   81
CONECT   16   17   53   82
CONECT   17   18   83   84
CONECT   18   19   51   85
CONECT   19   20
CONECT   20   21   39   86
CONECT   21   22
CONECT   22   23   25   87
CONECT   23   24   88   89
CONECT   24   90
CONECT   25   26   37   91
CONECT   26   27
CONECT   27   28   35   92
CONECT   28   29
CONECT   29   30   31   93
CONECT   30   94   95   96
CONECT   31   32   33   97
CONECT   32   98
CONECT   33   34   35   99
CONECT   34  100
CONECT   35   36  101
CONECT   36  102
CONECT   37   38   39  103
CONECT   38  104
CONECT   39   40  105
CONECT   40   41
CONECT   41   42   49  106
CONECT   42   43
CONECT   43   44   45  107
CONECT   44  108  109  110
CONECT   45   46   47  111
CONECT   46  112
CONECT   47   48   49  113
CONECT   48  114
CONECT   49   50  115
CONECT   50  116
CONECT   51   52  117  118
CONECT   52   53  119  120
CONECT   53   54   55
CONECT   54  121  122  123
CONECT   55   56  124
CONECT   56   57  125  126
CONECT   57   58  127  128
CONECT   58   59   60
CONECT   59  129  130  131
CONECT   60   61  132
CONECT   61   62  133
CONECT   62  134  135  136
END
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SMILES for HMDB0036245 (b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside])

CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1
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INCHI for HMDB0036245 (b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside])

InChI=1S/C45H74O17/c1-18-7-12-45(55-17-18)19(2)30-28(62-45)15-25-23-14-27(47)26-13-22(8-10-43(26,5)24(23)9-11-44(25,30)6)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-Chlorogenin 3-O-[a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->4)]-b-D-glucopyranoside]HMDB
Chemical FormulaC45H74O17
Average Molecular Weight887.0589
Monoisotopic Molecular Weight886.492600942
IUPAC Name2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
CAS Registry Number256642-44-1
SMILES
CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C45H74O17/c1-18-7-12-45(55-17-18)19(2)30-28(62-45)15-25-23-14-27(47)26-13-22(8-10-43(26,5)24(23)9-11-44(25,30)6)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3
InChI KeyAXDIWOQMQMPLJH-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 ParentsNot Available
SubstituentsNot Available
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 Solubility0.44 g/LALOGPS
logP0.1ALOGPS
logP0.81ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area255.91 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity215.16 m³·mol⁻¹ChemAxon
Polarizability96.93 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-314.55130932474
DeepCCS[M+Na]+288.66830932474
AllCCS[M+H]+281.432859911
AllCCS[M+H-H2O]+281.732859911
AllCCS[M+NH4]+281.132859911
AllCCS[M+Na]+281.032859911
AllCCS[M-H]-255.332859911
AllCCS[M+Na-2H]-261.332859911
AllCCS[M+HCOO]-267.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside]CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO14229.6Standard polar33892256
b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside]CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO15152.4Standard non polar33892256
b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside]CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO16487.1Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 10V, Positive-QTOFsplash10-01bc-1001520940-7ba8f6279699f56b70f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 20V, Positive-QTOFsplash10-00ry-2122970700-f3c0c6469f3dff24d51c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 40V, Positive-QTOFsplash10-00rx-7113791210-1536c764c286283145b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 10V, Negative-QTOFsplash10-02h0-4100602960-90fa07b01e06e722df3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 20V, Negative-QTOFsplash10-03l0-1411930830-9103efe39fe5471bdbe02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 40V, Negative-QTOFsplash10-03e9-4901821010-758c94b4bfabd11cbb942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 10V, Negative-QTOFsplash10-000i-0000000290-9d9c129fe04bf81dbd392021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 20V, Negative-QTOFsplash10-000i-2200000290-be5069c19ebba85172592021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 40V, Negative-QTOFsplash10-0006-8200095310-be736a98ca76837d5df82021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 10V, Positive-QTOFsplash10-002r-0700000490-3be23c57290ebd9f27f32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 20V, Positive-QTOFsplash10-0002-2901280840-b05b4f5ca297622e1a0f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] 40V, Positive-QTOFsplash10-0a7i-9610011210-ac3e95bdec3e568f09902021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015103
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72964728
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.