Hmdb loader

Showing metabocard for b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] (HMDB0034306)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:06:47 UTC
Update Date2022-03-07 02:54:03 UTC
HMDB IDHMDB0034306
Secondary Accession Numbers
  • HMDB34306
Metabolite Identification
Common Nameb-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside]
Descriptionb-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside].
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034306 (b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside])


  Mrv0541 02241210122D          

 73 82  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034306 (b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside])

HMDB0034306
     RDKit          3D
b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside]
155164  0  0  0  0  0  0  0  0999 V2000
   14.2896   -1.1511    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113   -0.8721    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2155    0.5589    2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7462    0.8217    2.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094   -0.1779    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034306 (b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside])


  Mrv0541 02241210122D          

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 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034306

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C50H82O23/c1-19-5-10-50(65-17-19)20(2)32-28(73-50)13-24-22-12-26(54)25-11-21(6-8-48(25,3)23(22)7-9-49(24,32)4)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)27(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3

> <INCHI_KEY>
WRRAISMCUAHXHF-UHFFFAOYSA-N

> <FORMULA>
C50H82O23

> <MOLECULAR_WEIGHT>
1051.1723

> <EXACT_MASS>
1050.52468893

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
112.3094669261184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-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}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-2.42888750233333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.193989299024524

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755451252686436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352

> <JCHEM_POLAR_SURFACE_AREA>
355.2900000000001

> <JCHEM_REFRACTIVITY>
244.69910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-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}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034306 (b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside])

HMDB0034306
     RDKit          3D
b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside]
155164  0  0  0  0  0  0  0  0999 V2000
   14.2896   -1.1511    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113   -0.8721    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2155    0.5589    2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7462    0.8217    2.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094   -0.1779    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365   -1.3615    1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4155   -1.7849    2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793   -0.4693    2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7933   -0.9346    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    0.0185    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554    0.5959    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891    0.7889    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    1.8439   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    1.9068   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    1.4968   -2.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    1.1972   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826    1.4251   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.8419   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -0.0134   -0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    0.4105   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.4528    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -0.2364    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    0.8892    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    0.5116    2.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090    0.1406   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979   -0.5134   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738    0.2514   -2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1948   -0.2838   -3.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068   -1.3474   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879   -2.7100   -3.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8644   -2.9400   -2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3796   -1.2200   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1402   -2.3438   -3.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2354   -0.8391   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7646   -1.8409   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6948   -2.2816    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0734   -3.5565   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674   -4.5135    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5983   -4.7323    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098   -5.7555    2.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5974   -3.4394    2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8212   -3.2382    3.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2632   -2.2262    1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9040   -1.1400    2.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3684    0.3845   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2169    0.7784   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9124    1.9785    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8142    1.7307    1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2164    2.8528    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6851    2.8148    2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4969    2.7160    1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0286    4.1340    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4596    5.1863    1.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5907    4.3682    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624    5.1600    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961    3.0030    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706    3.1544   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -0.3847   -2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.2822   -3.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    0.5856   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    1.8873   -2.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.1950    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.7176    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -0.2469   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.1090   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -0.4830   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -1.1930   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211   -1.5884   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0409   -0.3340   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    0.2411   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2685   -0.7900    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839    0.3457    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3634    0.3390   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938   -1.4413    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0490   -1.9720    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8321   -0.2238    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3369   -1.1875    3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7894    1.1747    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6020    0.9211    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3523    1.0207    3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6152    1.8101    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7657   -2.8138    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9507   -1.7626    3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013   -1.9895    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583   -0.6051    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829    0.8295    2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231    1.6084    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    1.2239    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549    2.8227   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4134    1.7759   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    2.9872   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    2.0480   -3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    1.7140    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    2.5293   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    0.9855   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    1.7021    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    1.3984   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -1.1120    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    1.8204    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    1.0977    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885    0.9751    2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    1.2174   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    1.2646   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2334   -1.3671   -4.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2240   -3.4521   -3.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -2.9487   -4.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -3.9129   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8639   -0.3513   -3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0525   -2.0679   -3.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2682   -0.6006   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6279   -1.6589    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625   -5.4349   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210   -4.1254    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6737   -5.0785    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2522   -6.6116    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8227   -3.5084    3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7860   -2.4219    3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1687   -1.9842    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7603   -1.0117    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043    1.1963   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435    2.3224   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6268    2.9740    2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9082    1.9843    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9158    3.7731    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0500    3.5239    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6355    4.0079    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8949    5.9822    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5140    4.8899   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    5.5957    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5227    2.6963    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    3.8710   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -1.3838   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -1.1057   -3.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.3125   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    2.2654   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    1.0335    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -0.3049    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -0.8023    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -1.7341    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -0.8989   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -1.0085   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -2.1748   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -1.1244    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220   -0.5600   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.1340   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   -2.1151    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299   -2.1906   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026   -0.3152   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    0.0442   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7661    1.3103   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7636   -1.6666   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8165    1.3176    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013    1.0905   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3221    0.6705   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5762   -0.6753   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 73155  1  0
M  END
Download

PDB for HMDB0034306 (b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside])

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      -0.920  -1.501   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.252  -0.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.252   0.808   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.586   1.578   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.252  -5.351   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.252  -3.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.920  -3.041   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.414  -3.811   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -11.987  -1.732   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.321  -0.962   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -13.321   0.577   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -11.987  -3.272   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -13.321  -4.042   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.918  -0.731   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.586  -1.501   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.586  -3.041   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.918  -3.811   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -10.655   1.501   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -11.987   2.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.321   1.501   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -14.656   2.271   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.920  -6.121   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.588  -5.351   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.588  -3.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.920  -3.041   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.254  -3.811   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.253  -3.041   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.253  -1.501   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -15.988  -4.042   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -14.656  -3.272   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.656  -1.732   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -15.988  -0.962   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.320   2.271   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.320   3.811   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.985   4.581   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.588   1.270   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.588  -0.731   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.920  -1.501   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.254  -0.731   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.321   4.581   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.987   3.811   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.655   4.581   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.655   6.121   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.416   0.038   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.416  -1.501   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.081  -0.731   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.749  -1.501   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.749  -3.041   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.081  -3.811   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.416  -3.041   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.750  -3.811   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.082  -3.041   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.082  -1.501   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.417  -0.731   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.880  -1.209   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.786   0.038   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.880   1.283   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.786   2.531   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.311   3.994   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.750  -5.351   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.750  -0.731   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.750   0.808   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.082   1.578   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.417   0.808   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.579   2.341   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      13.658   1.427   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      14.902   2.333   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.743   3.865   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.988   4.769   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.334   4.491   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.089   3.585   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.251   2.053   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      12.251   0.513   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7   16                                                  
CONECT    7    1    6    8                                                  
CONECT    8    7   48                                                       
CONECT    9   10   12   39                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   30                                                       
CONECT   14   15   28                                                       
CONECT   15    2   14   16                                                  
CONECT   16    6   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19   33                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   14   27   37                                                  
CONECT   29   30                                                            
CONECT   30   13   29   31                                                  
CONECT   31   10   30   32                                                  
CONECT   32   31                                                            
CONECT   33   18   34   36                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   28   36   38                                                  
CONECT   38   25   37   39                                                  
CONECT   39    9   38                                                       
CONECT   40   41                                                            
CONECT   41   19   40   42                                                  
CONECT   42   34   41   43                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   44   46   50   61                                             
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48    8   47   49                                                  
CONECT   49   48   50                                                       
CONECT   50   45   49   51                                                  
CONECT   51   50   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   61                                                  
CONECT   54   53   55   64                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   73                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59   72                                                  
CONECT   59   58                                                            
CONECT   60   51                                                            
CONECT   61   45   53   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   54   57   63   65                                             
CONECT   65   64                                                            
CONECT   66   67   72                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72                                                       
CONECT   72   58   66   71   73                                             
CONECT   73   56   72                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  164    0
END
Download

3D PDB for HMDB0034306 (b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside])

COMPND    HMDB0034306
HETATM    1  C1  UNL     1      14.290  -1.151   0.993  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.611  -0.872   2.333  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.215   0.559   2.444  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.746   0.822   2.416  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.909  -0.178   1.721  1.00  0.00           C  
HETATM    6  O1  UNL     1      11.536  -1.362   1.402  1.00  0.00           O  
HETATM    7  C6  UNL     1      12.416  -1.785   2.401  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.779  -0.469   2.472  1.00  0.00           O  
HETATM    9  C7  UNL     1       8.793  -0.935   1.642  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.600   0.019   1.766  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.355   0.596   0.404  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.889   0.789   0.166  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.704   1.844  -0.896  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.316   1.907  -1.452  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.211   1.497  -2.770  1.00  0.00           O  
HETATM   16  C13 UNL     1       3.398   1.197  -0.510  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.983   1.425  -1.017  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.043   0.842  -0.024  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.101  -0.013  -0.551  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.214   0.410  -0.485  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.050  -0.453   0.156  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.404  -0.236   0.059  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.724   0.889   1.032  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.353   0.512   2.347  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.909   0.141  -1.294  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.098  -0.513  -1.556  1.00  0.00           O  
HETATM   27  C20 UNL     1      -6.074   0.251  -2.173  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.195  -0.284  -3.456  1.00  0.00           O  
HETATM   29  C21 UNL     1      -7.007  -1.347  -3.613  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.388  -2.710  -3.395  1.00  0.00           C  
HETATM   31  O9  UNL     1      -5.864  -2.940  -2.164  1.00  0.00           O  
HETATM   32  C23 UNL     1      -8.380  -1.220  -3.007  1.00  0.00           C  
HETATM   33  O10 UNL     1      -9.140  -2.344  -3.206  1.00  0.00           O  
HETATM   34  C24 UNL     1      -8.235  -0.839  -1.549  1.00  0.00           C  
HETATM   35  O11 UNL     1      -7.765  -1.841  -0.747  1.00  0.00           O  
HETATM   36  C25 UNL     1      -8.695  -2.282   0.191  1.00  0.00           C  
HETATM   37  O12 UNL     1      -9.073  -3.556  -0.235  1.00  0.00           O  
HETATM   38  C26 UNL     1      -8.167  -4.514   0.280  1.00  0.00           C  
HETATM   39  C27 UNL     1      -8.598  -4.732   1.701  1.00  0.00           C  
HETATM   40  O13 UNL     1      -7.910  -5.756   2.338  1.00  0.00           O  
HETATM   41  C28 UNL     1      -8.597  -3.439   2.431  1.00  0.00           C  
HETATM   42  O14 UNL     1      -9.821  -3.238   3.112  1.00  0.00           O  
HETATM   43  C29 UNL     1      -8.263  -2.226   1.604  1.00  0.00           C  
HETATM   44  O15 UNL     1      -8.904  -1.140   2.248  1.00  0.00           O  
HETATM   45  C30 UNL     1      -7.368   0.384  -1.476  1.00  0.00           C  
HETATM   46  O16 UNL     1      -7.217   0.778  -0.174  1.00  0.00           O  
HETATM   47  C31 UNL     1      -7.912   1.979   0.099  1.00  0.00           C  
HETATM   48  O17 UNL     1      -8.814   1.731   1.116  1.00  0.00           O  
HETATM   49  C32 UNL     1      -9.216   2.853   1.803  1.00  0.00           C  
HETATM   50  C33 UNL     1     -10.685   2.815   2.192  1.00  0.00           C  
HETATM   51  O18 UNL     1     -11.497   2.716   1.053  1.00  0.00           O  
HETATM   52  C34 UNL     1      -9.029   4.134   0.995  1.00  0.00           C  
HETATM   53  O19 UNL     1      -9.460   5.186   1.802  1.00  0.00           O  
HETATM   54  C35 UNL     1      -7.591   4.368   0.633  1.00  0.00           C  
HETATM   55  O20 UNL     1      -6.962   5.160   1.600  1.00  0.00           O  
HETATM   56  C36 UNL     1      -6.896   3.003   0.539  1.00  0.00           C  
HETATM   57  O21 UNL     1      -5.871   3.154  -0.382  1.00  0.00           O  
HETATM   58  C37 UNL     1      -2.806  -0.385  -2.237  1.00  0.00           C  
HETATM   59  O22 UNL     1      -3.112  -0.282  -3.557  1.00  0.00           O  
HETATM   60  C38 UNL     1      -1.647   0.586  -1.946  1.00  0.00           C  
HETATM   61  O23 UNL     1      -2.027   1.887  -2.131  1.00  0.00           O  
HETATM   62  C39 UNL     1       1.703   0.195   1.148  1.00  0.00           C  
HETATM   63  C40 UNL     1       2.840  -0.718   0.854  1.00  0.00           C  
HETATM   64  C41 UNL     1       3.678  -0.247  -0.309  1.00  0.00           C  
HETATM   65  C42 UNL     1       3.290  -1.109  -1.494  1.00  0.00           C  
HETATM   66  C43 UNL     1       5.158  -0.483  -0.101  1.00  0.00           C  
HETATM   67  C44 UNL     1       5.816  -1.193  -1.244  1.00  0.00           C  
HETATM   68  C45 UNL     1       7.221  -1.588  -0.784  1.00  0.00           C  
HETATM   69  C46 UNL     1       8.041  -0.334  -0.524  1.00  0.00           C  
HETATM   70  C47 UNL     1       8.465   0.241  -1.839  1.00  0.00           C  
HETATM   71  C48 UNL     1       9.268  -0.790   0.220  1.00  0.00           C  
HETATM   72  C49 UNL     1      10.284   0.346   0.418  1.00  0.00           C  
HETATM   73  C50 UNL     1      11.363   0.339  -0.623  1.00  0.00           C  
HETATM   74  H1  UNL     1      13.594  -1.441   0.211  1.00  0.00           H  
HETATM   75  H2  UNL     1      15.049  -1.972   1.099  1.00  0.00           H  
HETATM   76  H3  UNL     1      14.832  -0.224   0.666  1.00  0.00           H  
HETATM   77  H4  UNL     1      14.337  -1.188   3.128  1.00  0.00           H  
HETATM   78  H5  UNL     1      13.789   1.175   1.699  1.00  0.00           H  
HETATM   79  H6  UNL     1      13.602   0.921   3.444  1.00  0.00           H  
HETATM   80  H7  UNL     1      11.352   1.021   3.454  1.00  0.00           H  
HETATM   81  H8  UNL     1      11.615   1.810   1.883  1.00  0.00           H  
HETATM   82  H9  UNL     1      12.766  -2.814   2.111  1.00  0.00           H  
HETATM   83  H10 UNL     1      11.951  -1.763   3.402  1.00  0.00           H  
HETATM   84  H11 UNL     1       8.501  -1.989   1.816  1.00  0.00           H  
HETATM   85  H12 UNL     1       6.758  -0.605   2.131  1.00  0.00           H  
HETATM   86  H13 UNL     1       7.783   0.829   2.472  1.00  0.00           H  
HETATM   87  H14 UNL     1       7.823   1.608   0.310  1.00  0.00           H  
HETATM   88  H15 UNL     1       5.465   1.224   1.119  1.00  0.00           H  
HETATM   89  H16 UNL     1       5.955   2.823  -0.389  1.00  0.00           H  
HETATM   90  H17 UNL     1       6.413   1.776  -1.734  1.00  0.00           H  
HETATM   91  H18 UNL     1       3.980   2.987  -1.456  1.00  0.00           H  
HETATM   92  H19 UNL     1       4.874   2.048  -3.293  1.00  0.00           H  
HETATM   93  H20 UNL     1       3.480   1.714   0.470  1.00  0.00           H  
HETATM   94  H21 UNL     1       1.866   2.529  -1.034  1.00  0.00           H  
HETATM   95  H22 UNL     1       1.949   0.985  -2.030  1.00  0.00           H  
HETATM   96  H23 UNL     1       0.434   1.702   0.389  1.00  0.00           H  
HETATM   97  H24 UNL     1      -1.328   1.398  -0.003  1.00  0.00           H  
HETATM   98  H25 UNL     1      -3.994  -1.112   0.441  1.00  0.00           H  
HETATM   99  H26 UNL     1      -3.173   1.820   0.816  1.00  0.00           H  
HETATM  100  H27 UNL     1      -4.810   1.098   1.061  1.00  0.00           H  
HETATM  101  H28 UNL     1      -3.989   0.975   2.979  1.00  0.00           H  
HETATM  102  H29 UNL     1      -3.923   1.217  -1.496  1.00  0.00           H  
HETATM  103  H30 UNL     1      -5.652   1.265  -2.320  1.00  0.00           H  
HETATM  104  H31 UNL     1      -7.233  -1.367  -4.739  1.00  0.00           H  
HETATM  105  H32 UNL     1      -7.224  -3.452  -3.567  1.00  0.00           H  
HETATM  106  H33 UNL     1      -5.625  -2.949  -4.152  1.00  0.00           H  
HETATM  107  H34 UNL     1      -5.976  -3.913  -1.929  1.00  0.00           H  
HETATM  108  H35 UNL     1      -8.864  -0.351  -3.501  1.00  0.00           H  
HETATM  109  H36 UNL     1     -10.052  -2.068  -3.479  1.00  0.00           H  
HETATM  110  H37 UNL     1      -9.268  -0.601  -1.220  1.00  0.00           H  
HETATM  111  H38 UNL     1      -9.628  -1.659   0.053  1.00  0.00           H  
HETATM  112  H39 UNL     1      -8.263  -5.435  -0.304  1.00  0.00           H  
HETATM  113  H40 UNL     1      -7.121  -4.125   0.289  1.00  0.00           H  
HETATM  114  H41 UNL     1      -9.674  -5.079   1.644  1.00  0.00           H  
HETATM  115  H42 UNL     1      -8.252  -6.612   1.971  1.00  0.00           H  
HETATM  116  H43 UNL     1      -7.823  -3.508   3.237  1.00  0.00           H  
HETATM  117  H44 UNL     1      -9.786  -2.422   3.664  1.00  0.00           H  
HETATM  118  H45 UNL     1      -7.169  -1.984   1.650  1.00  0.00           H  
HETATM  119  H46 UNL     1      -9.760  -1.012   1.748  1.00  0.00           H  
HETATM  120  H47 UNL     1      -8.004   1.196  -1.966  1.00  0.00           H  
HETATM  121  H48 UNL     1      -8.444   2.322  -0.834  1.00  0.00           H  
HETATM  122  H49 UNL     1      -8.627   2.974   2.743  1.00  0.00           H  
HETATM  123  H50 UNL     1     -10.908   1.984   2.872  1.00  0.00           H  
HETATM  124  H51 UNL     1     -10.916   3.773   2.722  1.00  0.00           H  
HETATM  125  H52 UNL     1     -12.050   3.524   0.914  1.00  0.00           H  
HETATM  126  H53 UNL     1      -9.635   4.008   0.083  1.00  0.00           H  
HETATM  127  H54 UNL     1      -8.895   5.982   1.623  1.00  0.00           H  
HETATM  128  H55 UNL     1      -7.514   4.890  -0.350  1.00  0.00           H  
HETATM  129  H56 UNL     1      -6.146   5.596   1.210  1.00  0.00           H  
HETATM  130  H57 UNL     1      -6.523   2.696   1.537  1.00  0.00           H  
HETATM  131  H58 UNL     1      -5.260   3.871  -0.142  1.00  0.00           H  
HETATM  132  H59 UNL     1      -2.453  -1.384  -1.942  1.00  0.00           H  
HETATM  133  H60 UNL     1      -3.403  -1.106  -3.988  1.00  0.00           H  
HETATM  134  H61 UNL     1      -0.872   0.312  -2.654  1.00  0.00           H  
HETATM  135  H62 UNL     1      -1.528   2.265  -2.896  1.00  0.00           H  
HETATM  136  H63 UNL     1       2.111   1.033   1.791  1.00  0.00           H  
HETATM  137  H64 UNL     1       0.979  -0.305   1.832  1.00  0.00           H  
HETATM  138  H65 UNL     1       3.466  -0.802   1.772  1.00  0.00           H  
HETATM  139  H66 UNL     1       2.431  -1.734   0.675  1.00  0.00           H  
HETATM  140  H67 UNL     1       3.940  -0.899  -2.351  1.00  0.00           H  
HETATM  141  H68 UNL     1       2.261  -1.009  -1.828  1.00  0.00           H  
HETATM  142  H69 UNL     1       3.372  -2.175  -1.124  1.00  0.00           H  
HETATM  143  H70 UNL     1       5.254  -1.124   0.799  1.00  0.00           H  
HETATM  144  H71 UNL     1       5.922  -0.560  -2.146  1.00  0.00           H  
HETATM  145  H72 UNL     1       5.347  -2.134  -1.554  1.00  0.00           H  
HETATM  146  H73 UNL     1       7.078  -2.115   0.188  1.00  0.00           H  
HETATM  147  H74 UNL     1       7.730  -2.191  -1.546  1.00  0.00           H  
HETATM  148  H75 UNL     1       9.403  -0.315  -2.141  1.00  0.00           H  
HETATM  149  H76 UNL     1       7.771   0.044  -2.682  1.00  0.00           H  
HETATM  150  H77 UNL     1       8.766   1.310  -1.789  1.00  0.00           H  
HETATM  151  H78 UNL     1       9.764  -1.667  -0.191  1.00  0.00           H  
HETATM  152  H79 UNL     1       9.817   1.318   0.551  1.00  0.00           H  
HETATM  153  H80 UNL     1      11.201   1.090  -1.424  1.00  0.00           H  
HETATM  154  H81 UNL     1      12.322   0.670  -0.130  1.00  0.00           H  
HETATM  155  H82 UNL     1      11.576  -0.675  -1.013  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    7   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6    8   72
CONECT    6    7
CONECT    7   82   83
CONECT    8    9
CONECT    9   10   71   84
CONECT   10   11   85   86
CONECT   11   12   69   87
CONECT   12   13   66   88
CONECT   13   14   89   90
CONECT   14   15   16   91
CONECT   15   92
CONECT   16   17   64   93
CONECT   17   18   94   95
CONECT   18   19   62   96
CONECT   19   20
CONECT   20   21   60   97
CONECT   21   22
CONECT   22   23   25   98
CONECT   23   24   99  100
CONECT   24  101
CONECT   25   26   58  102
CONECT   26   27
CONECT   27   28   45  103
CONECT   28   29
CONECT   29   30   32  104
CONECT   30   31  105  106
CONECT   31  107
CONECT   32   33   34  108
CONECT   33  109
CONECT   34   35   45  110
CONECT   35   36
CONECT   36   37   43  111
CONECT   37   38
CONECT   38   39  112  113
CONECT   39   40   41  114
CONECT   40  115
CONECT   41   42   43  116
CONECT   42  117
CONECT   43   44  118
CONECT   44  119
CONECT   45   46  120
CONECT   46   47
CONECT   47   48   56  121
CONECT   48   49
CONECT   49   50   52  122
CONECT   50   51  123  124
CONECT   51  125
CONECT   52   53   54  126
CONECT   53  127
CONECT   54   55   56  128
CONECT   55  129
CONECT   56   57  130
CONECT   57  131
CONECT   58   59   60  132
CONECT   59  133
CONECT   60   61  134
CONECT   61  135
CONECT   62   63  136  137
CONECT   63   64  138  139
CONECT   64   65   66
CONECT   65  140  141  142
CONECT   66   67  143
CONECT   67   68  144  145
CONECT   68   69  146  147
CONECT   69   70   71
CONECT   70  148  149  150
CONECT   71   72  151
CONECT   72   73  152
CONECT   73  153  154  155
END
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SMILES for HMDB0034306 (b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside])

CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
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INCHI for HMDB0034306 (b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside])

InChI=1S/C50H82O23/c1-19-5-10-50(65-17-19)20(2)32-28(73-50)13-24-22-12-26(54)25-11-21(6-8-48(25,3)23(22)7-9-49(24,32)4)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)27(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
b-Chlorogenin 3-O-[b-D-glucopyranosyl-(1->2)-[b-D-xylopyranosyl-(1->3)]-b-D-glucopyranosyl-(1->4)-b-D-galactopyranoside]HMDB
Chemical FormulaC50H82O23
Average Molecular Weight1051.1723
Monoisotopic Molecular Weight1050.52468893
IUPAC Name2-[(2-{[4,5-dihydroxy-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}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(2-{[4,5-dihydroxy-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}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number145594-56-5
SMILES
CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C50H82O23/c1-19-5-10-50(65-17-19)20(2)32-28(73-50)13-24-22-12-26(54)25-11-21(6-8-48(25,3)23(22)7-9-49(24,32)4)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)27(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3
InChI KeyWRRAISMCUAHXHF-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
  • Oligosaccharide
  • 6-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
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 Solubility2.34 g/LALOGPS
logP-0.9ALOGPS
logP-2.4ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area355.29 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity244.7 m³·mol⁻¹ChemAxon
Polarizability112.31 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-350.2330932474
DeepCCS[M+Na]+324.2530932474
AllCCS[M+H]+298.632859911
AllCCS[M+H-H2O]+299.332859911
AllCCS[M+NH4]+298.032859911
AllCCS[M+Na]+297.832859911
AllCCS[M-H]-291.832859911
AllCCS[M+Na-2H]-297.932859911
AllCCS[M+HCOO]-304.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 10V, Positive-QTOFsplash10-00lr-9100760156-e92685e545813d9236c82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 20V, Positive-QTOFsplash10-05o0-2110950433-9b616b3268ff7f6e13b52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 40V, Positive-QTOFsplash10-053r-5201930411-627702f03132454b0ed22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 10V, Negative-QTOFsplash10-00lr-9300320030-72cb0dcd2fd16acca3252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 20V, Negative-QTOFsplash10-001i-7900730131-aee19c21248ccbdf2cf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 40V, Negative-QTOFsplash10-003u-7900620100-0af5de8824307bea20282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 10V, Negative-QTOFsplash10-0002-9000010000-abcc9c3a3773cbe403a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 20V, Negative-QTOFsplash10-004m-9100000017-24628538ae1a3b938b382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 40V, Negative-QTOFsplash10-052f-9002130204-fd9bb8591c7df618d6812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 10V, Positive-QTOFsplash10-0udi-9000200011-12950668fb1a603874d02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 20V, Positive-QTOFsplash10-0uxr-9308410207-268481b38605b8dc70022021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 40V, Positive-QTOFsplash10-05bb-8433940016-07d356a4603ab9b1be332021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012654
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74193143
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.