Hmdb loader

Showing metabocard for Quinoside A (HMDB0040808)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:23:41 UTC
Update Date2022-03-07 02:56:44 UTC
HMDB IDHMDB0040808
Secondary Accession Numbers
  • HMDB40808
Metabolite Identification
Common NameQuinoside A
DescriptionQuinoside A belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quinoside A.
Structure
Data?1563863590
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040808 (Quinoside A)


  Mrv0541 02241208192D          

 76 84  0  0  0  0            999 V2000
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   -5.7155    2.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0040808 (Quinoside A)

HMDB0040808
     RDKit          3D
Quinoside A
162170  0  0  0  0  0  0  0  0999 V2000
    3.0085    4.7195   -4.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    3.8948   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897    4.8826   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    2.8613   -3.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    1.4739   -3.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.1204   -2.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.2072   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.9261   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595    0.5235   -1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.5862   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121    1.2165   -0.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4650   -2.0772    2.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815   -1.5113    3.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -0.1396    4.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8158    0.7782    3.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0929   -1.7607    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040808 (Quinoside A)


  Mrv0541 02241208192D          

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   -2.3277   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 71  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 16 70  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 41  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 61  1  0  0  0  0
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 41 42  1  0  0  0  0
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 61 64  1  0  0  0  0
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 68 69  1  0  0  0  0
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 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040808

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(18-54)71-43/h7,24-46,54-67H,8-22H2,1-6H3

> <INCHI_KEY>
UCOFFSFKNNIOHI-UHFFFAOYSA-N

> <FORMULA>
C53H86O23

> <MOLECULAR_WEIGHT>
1091.2361

> <EXACT_MASS>
1090.555989058

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
116.24369514795178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-1.6361778116666683

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.087904025097723

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.673140379296008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575266424

> <JCHEM_POLAR_SURFACE_AREA>
374.13000000000005

> <JCHEM_REFRACTIVITY>
259.1078

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040808 (Quinoside A)

HMDB0040808
     RDKit          3D
Quinoside A
162170  0  0  0  0  0  0  0  0999 V2000
    3.0085    4.7195   -4.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    3.8948   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897    4.8826   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    2.8613   -3.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    1.4739   -3.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.1204   -2.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.2072   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.9261   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595    0.5235   -1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.5862   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121    1.2165   -0.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2278    0.4520   -1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277   -1.0073   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4527   -1.6355   -1.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080   -0.9899   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -2.1118    0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023   -1.7712    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   -2.0772    2.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815   -1.5113    3.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -0.1396    4.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8158    0.7782    3.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8058   -1.5391    3.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653   -0.2750    3.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0929   -1.7607    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3114   -2.4164    1.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9679   -2.5183    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9853   -3.8140    1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -0.6832    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980   -0.5463    1.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -0.2930   -2.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -0.6190   -1.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    0.3079   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.1593   -3.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    1.6823   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    2.5118   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    2.2417    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    0.9247    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    0.9913   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    1.4495   -1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    2.1276    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.8683    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    0.6347    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541    0.2964    1.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6586    0.4183    3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6694    1.4150    3.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6429    0.9488    2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3862    2.0910    1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3313    1.5318    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5775    0.0859    3.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5279    0.9083    3.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7457   -0.5774    4.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300    0.2383    5.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3412   -0.8514    3.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -1.5929    4.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -0.5051    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -0.8680    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655   -1.7515    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8388   -1.4923    0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391   -2.6082    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9514   -2.4882    0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8159   -2.0046   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2101   -2.6581   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1372   -4.0235   -0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4362   -1.9667   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0274   -0.9330   -2.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -2.0376   -2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967   -2.2725   -3.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549   -3.0930   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9148   -4.3423   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.3201    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -1.5086   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -1.2209   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -0.1067   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.8250    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.0960   -2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    3.4935   -2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    5.4682   -3.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    4.0350   -5.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    5.2891   -4.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    5.4918   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    4.2715   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    5.5229   -3.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    3.1553   -4.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    2.8220   -3.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    0.7579   -4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    1.4249   -4.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    1.3018    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    0.5730   -2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710    0.8217   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224   -1.5135   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2442   -2.6053   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -0.1133    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469   -0.6943    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3220   -2.1622    4.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634   -0.2288    4.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7721    0.2678    4.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773    1.6374    3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3742   -2.2503    3.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1638   -0.3349    4.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1730   -0.7729    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4248   -2.6565    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1629   -2.4657   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9202   -4.0585    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -1.5564   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673    0.1073    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -0.9355   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -0.6393   -3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.6136   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.6334   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -0.8945   -3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    0.8331   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    0.4486   -3.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    3.5202   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    2.3800    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    3.1145    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    0.5249    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039    0.6462   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    2.0390   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    2.1641   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    3.0945    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    2.2978    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635    1.8433    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252    2.7474    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    0.9408    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    0.7119    4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    0.3453    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9418    2.6033    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7295    2.7407    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2214    1.8756   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0894   -0.6514    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4267    0.8397    3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1414   -1.5650    4.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9318    1.1571    5.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4806   -1.5252    2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516   -1.1148    5.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -0.0082    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -1.6339    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.2876    3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -2.5915    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997   -2.0832    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559   -3.4356    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0335   -0.9277   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9183   -2.1441   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6356   -2.4997    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8046   -4.5428   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8351   -2.9203   -2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4245   -1.2270   -3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174   -1.0665   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0282   -1.6120   -4.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -3.1772   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -5.0239   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.3556   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -2.1273    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -2.2575   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -2.1602   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -1.0718   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -0.1504    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -1.1066    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -1.7848    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579    2.1672   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    4.1501   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    3.7399   -1.1650 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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 76162  1  0
M  END
Download

PDB for HMDB0040808 (Quinoside A)

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     -14.670   0.860   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -13.335   0.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   0.860   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.669   0.090   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.334   0.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.334   2.400   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.002   3.170   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -10.669   4.710   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.669   3.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003   2.400   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -13.335   3.170   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.002   0.090   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.668   0.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   2.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.333   3.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   3.940   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.712  -8.970   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.724  -7.789   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.250  -6.342   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.260  -5.164   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.789  -3.716   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.303  -3.449   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.831  -2.002   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.810  -4.360   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.293  -4.627   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.767  -6.075   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.758  -7.255   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.798  -2.535   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.324  -1.088   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669   1.630   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.334   2.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.334   3.940   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002   4.710   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668   3.940   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.333   4.710   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001   3.940   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001   2.400   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.333   1.630   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668   2.400   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002   1.630   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002   0.090   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.334  -0.680   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.669   0.090   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.003  -0.680   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.335   0.090   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.670  -0.680   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002  -2.990   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.334  -2.220   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669  -2.990   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003  -2.220   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.335  -2.990   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.669  -4.530   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.000   4.710   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.335   5.479   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.667   4.710   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.667   3.170   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.335   2.400   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.334   7.019   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334   5.479   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667   4.710   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.001   5.479   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.001   7.019   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.667   3.170   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334   2.400   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.000   3.170   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.000   1.630   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.335   0.860   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.667   0.090   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.001   0.860   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -5.333   0.090   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.345  -1.088   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.679   8.970   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.667   7.789   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.657   8.970   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.565   1.065   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   71                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   57   70                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   23   25   27                                                  
CONECT   27   20   26   28                                                  
CONECT   28   27                                                            
CONECT   29   22   30                                                       
CONECT   30   29   71                                                       
CONECT   31   32                                                            
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   61                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   35   39   41                                                  
CONECT   41   32   40   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   43   48   50                                                  
CONECT   50   49   51   53                                                  
CONECT   51   45   50   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   55   60   66                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   16   56   58                                                  
CONECT   58   57   66   68   76                                             
CONECT   59   60   74                                                       
CONECT   60   54   59   61                                                  
CONECT   61   37   60   62   64                                             
CONECT   62   61   63                                                       
CONECT   63   62   74                                                       
CONECT   64   61   65                                                       
CONECT   65   64   66                                                       
CONECT   66   54   58   65   67                                             
CONECT   67   66                                                            
CONECT   68   58   69                                                       
CONECT   69   68   70                                                       
CONECT   70   16   69   71                                                  
CONECT   71   13   30   70   72                                             
CONECT   72   71                                                            
CONECT   73   74                                                            
CONECT   74   59   63   73   75                                             
CONECT   75   74                                                            
CONECT   76   58                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END
Download

3D PDB for HMDB0040808 (Quinoside A)

COMPND    HMDB0040808
HETATM    1  C1  UNL     1       3.009   4.720  -4.322  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.648   3.895  -3.208  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.590   4.883  -2.487  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.499   2.861  -3.816  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.905   1.474  -3.896  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.250   1.120  -2.542  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.265   1.207  -1.463  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.089   1.926  -0.452  1.00  0.00           O  
HETATM    9  O2  UNL     1       5.460   0.523  -1.478  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.450   0.586  -0.480  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.612   1.217  -0.962  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.228   0.452  -1.950  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.328  -1.007  -1.524  1.00  0.00           C  
HETATM   14  O4  UNL     1       9.453  -1.635  -1.994  1.00  0.00           O  
HETATM   15  C11 UNL     1       8.208  -0.990  -0.013  1.00  0.00           C  
HETATM   16  O5  UNL     1       8.633  -2.112   0.621  1.00  0.00           O  
HETATM   17  C12 UNL     1       9.702  -1.771   1.468  1.00  0.00           C  
HETATM   18  O6  UNL     1       9.465  -2.077   2.772  1.00  0.00           O  
HETATM   19  C13 UNL     1      10.381  -1.511   3.615  1.00  0.00           C  
HETATM   20  C14 UNL     1       9.985  -0.140   4.137  1.00  0.00           C  
HETATM   21  O7  UNL     1       9.816   0.778   3.114  1.00  0.00           O  
HETATM   22  C15 UNL     1      11.806  -1.539   3.206  1.00  0.00           C  
HETATM   23  O8  UNL     1      12.365  -0.275   3.524  1.00  0.00           O  
HETATM   24  C16 UNL     1      12.093  -1.761   1.760  1.00  0.00           C  
HETATM   25  O9  UNL     1      13.311  -2.416   1.638  1.00  0.00           O  
HETATM   26  C17 UNL     1      10.968  -2.518   1.058  1.00  0.00           C  
HETATM   27  O10 UNL     1      10.985  -3.814   1.552  1.00  0.00           O  
HETATM   28  C18 UNL     1       6.725  -0.683   0.251  1.00  0.00           C  
HETATM   29  O11 UNL     1       6.598  -0.546   1.643  1.00  0.00           O  
HETATM   30  C19 UNL     1       2.770  -0.293  -2.645  1.00  0.00           C  
HETATM   31  C20 UNL     1       1.722  -0.619  -1.606  1.00  0.00           C  
HETATM   32  C21 UNL     1       0.512   0.308  -1.671  1.00  0.00           C  
HETATM   33  C22 UNL     1       0.004   0.159  -3.089  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.025   1.682  -1.530  1.00  0.00           C  
HETATM   35  C24 UNL     1       0.520   2.512  -0.649  1.00  0.00           C  
HETATM   36  C25 UNL     1      -0.585   2.242   0.305  1.00  0.00           C  
HETATM   37  C26 UNL     1      -1.227   0.925   0.104  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.715   0.991  -0.215  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.035   1.449  -1.604  1.00  0.00           C  
HETATM   40  C29 UNL     1      -3.238   2.128   0.684  1.00  0.00           C  
HETATM   41  C30 UNL     1      -4.689   1.868   1.039  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.834   0.635   1.895  1.00  0.00           C  
HETATM   43  O12 UNL     1      -6.154   0.296   1.996  1.00  0.00           O  
HETATM   44  C32 UNL     1      -6.659   0.418   3.286  1.00  0.00           C  
HETATM   45  O13 UNL     1      -7.669   1.415   3.216  1.00  0.00           O  
HETATM   46  C33 UNL     1      -8.643   0.949   2.343  1.00  0.00           C  
HETATM   47  C34 UNL     1      -9.386   2.091   1.674  1.00  0.00           C  
HETATM   48  O14 UNL     1     -10.331   1.532   0.826  1.00  0.00           O  
HETATM   49  C35 UNL     1      -9.577   0.086   3.157  1.00  0.00           C  
HETATM   50  O15 UNL     1     -10.528   0.908   3.772  1.00  0.00           O  
HETATM   51  C36 UNL     1      -8.746  -0.577   4.242  1.00  0.00           C  
HETATM   52  O16 UNL     1      -8.630   0.238   5.371  1.00  0.00           O  
HETATM   53  C37 UNL     1      -7.341  -0.851   3.690  1.00  0.00           C  
HETATM   54  O17 UNL     1      -6.645  -1.593   4.625  1.00  0.00           O  
HETATM   55  C38 UNL     1      -3.977  -0.505   1.434  1.00  0.00           C  
HETATM   56  C39 UNL     1      -3.072  -0.868   2.570  1.00  0.00           C  
HETATM   57  C40 UNL     1      -4.865  -1.752   1.252  1.00  0.00           C  
HETATM   58  O18 UNL     1      -5.839  -1.492   0.316  1.00  0.00           O  
HETATM   59  C41 UNL     1      -6.639  -2.608   0.082  1.00  0.00           C  
HETATM   60  O19 UNL     1      -7.951  -2.488   0.302  1.00  0.00           O  
HETATM   61  C42 UNL     1      -8.816  -2.005  -0.601  1.00  0.00           C  
HETATM   62  C43 UNL     1     -10.210  -2.658  -0.491  1.00  0.00           C  
HETATM   63  O20 UNL     1     -10.137  -4.023  -0.685  1.00  0.00           O  
HETATM   64  C44 UNL     1      -8.436  -1.967  -2.035  1.00  0.00           C  
HETATM   65  O21 UNL     1      -9.027  -0.933  -2.757  1.00  0.00           O  
HETATM   66  C45 UNL     1      -6.941  -2.038  -2.261  1.00  0.00           C  
HETATM   67  O22 UNL     1      -6.597  -2.272  -3.569  1.00  0.00           O  
HETATM   68  C46 UNL     1      -6.355  -3.093  -1.322  1.00  0.00           C  
HETATM   69  O23 UNL     1      -6.915  -4.342  -1.568  1.00  0.00           O  
HETATM   70  C47 UNL     1      -3.352  -0.320   0.090  1.00  0.00           C  
HETATM   71  C48 UNL     1      -2.534  -1.509  -0.288  1.00  0.00           C  
HETATM   72  C49 UNL     1      -1.337  -1.221  -1.161  1.00  0.00           C  
HETATM   73  C50 UNL     1      -0.451  -0.107  -0.627  1.00  0.00           C  
HETATM   74  C51 UNL     1       0.408  -0.825   0.446  1.00  0.00           C  
HETATM   75  C52 UNL     1       2.137   2.096  -2.432  1.00  0.00           C  
HETATM   76  C53 UNL     1       2.636   3.493  -2.197  1.00  0.00           C  
HETATM   77  H1  UNL     1       2.360   5.468  -3.848  1.00  0.00           H  
HETATM   78  H2  UNL     1       2.503   4.035  -5.007  1.00  0.00           H  
HETATM   79  H3  UNL     1       3.825   5.289  -4.842  1.00  0.00           H  
HETATM   80  H4  UNL     1       4.018   5.492  -1.755  1.00  0.00           H  
HETATM   81  H5  UNL     1       5.299   4.272  -1.864  1.00  0.00           H  
HETATM   82  H6  UNL     1       5.127   5.523  -3.184  1.00  0.00           H  
HETATM   83  H7  UNL     1       4.754   3.155  -4.856  1.00  0.00           H  
HETATM   84  H8  UNL     1       5.509   2.822  -3.304  1.00  0.00           H  
HETATM   85  H9  UNL     1       4.740   0.758  -4.012  1.00  0.00           H  
HETATM   86  H10 UNL     1       3.138   1.425  -4.667  1.00  0.00           H  
HETATM   87  H11 UNL     1       6.051   1.302   0.282  1.00  0.00           H  
HETATM   88  H12 UNL     1       7.781   0.573  -2.955  1.00  0.00           H  
HETATM   89  H13 UNL     1       9.271   0.822  -2.022  1.00  0.00           H  
HETATM   90  H14 UNL     1       7.422  -1.514  -1.916  1.00  0.00           H  
HETATM   91  H15 UNL     1       9.244  -2.605  -2.183  1.00  0.00           H  
HETATM   92  H16 UNL     1       8.811  -0.113   0.322  1.00  0.00           H  
HETATM   93  H17 UNL     1       9.947  -0.694   1.389  1.00  0.00           H  
HETATM   94  H18 UNL     1      10.322  -2.162   4.565  1.00  0.00           H  
HETATM   95  H19 UNL     1       9.063  -0.229   4.765  1.00  0.00           H  
HETATM   96  H20 UNL     1      10.772   0.268   4.804  1.00  0.00           H  
HETATM   97  H21 UNL     1      10.277   1.637   3.294  1.00  0.00           H  
HETATM   98  H22 UNL     1      12.374  -2.250   3.854  1.00  0.00           H  
HETATM   99  H23 UNL     1      13.164  -0.335   4.072  1.00  0.00           H  
HETATM  100  H24 UNL     1      12.173  -0.773   1.225  1.00  0.00           H  
HETATM  101  H25 UNL     1      13.425  -2.657   0.670  1.00  0.00           H  
HETATM  102  H26 UNL     1      11.163  -2.466  -0.019  1.00  0.00           H  
HETATM  103  H27 UNL     1      11.920  -4.059   1.842  1.00  0.00           H  
HETATM  104  H28 UNL     1       6.172  -1.556  -0.084  1.00  0.00           H  
HETATM  105  H29 UNL     1       5.867   0.107   1.864  1.00  0.00           H  
HETATM  106  H30 UNL     1       3.658  -0.935  -2.350  1.00  0.00           H  
HETATM  107  H31 UNL     1       2.530  -0.639  -3.663  1.00  0.00           H  
HETATM  108  H32 UNL     1       2.237  -0.614  -0.644  1.00  0.00           H  
HETATM  109  H33 UNL     1       1.367  -1.633  -1.824  1.00  0.00           H  
HETATM  110  H34 UNL     1      -0.194  -0.895  -3.386  1.00  0.00           H  
HETATM  111  H35 UNL     1      -0.831   0.833  -3.345  1.00  0.00           H  
HETATM  112  H36 UNL     1       0.841   0.449  -3.760  1.00  0.00           H  
HETATM  113  H37 UNL     1       0.997   3.520  -0.649  1.00  0.00           H  
HETATM  114  H38 UNL     1      -0.105   2.380   1.325  1.00  0.00           H  
HETATM  115  H39 UNL     1      -1.266   3.115   0.242  1.00  0.00           H  
HETATM  116  H40 UNL     1      -1.313   0.525   1.184  1.00  0.00           H  
HETATM  117  H41 UNL     1      -3.304   0.646  -2.319  1.00  0.00           H  
HETATM  118  H42 UNL     1      -4.002   2.039  -1.535  1.00  0.00           H  
HETATM  119  H43 UNL     1      -2.312   2.164  -2.030  1.00  0.00           H  
HETATM  120  H44 UNL     1      -3.262   3.095   0.134  1.00  0.00           H  
HETATM  121  H45 UNL     1      -2.589   2.298   1.559  1.00  0.00           H  
HETATM  122  H46 UNL     1      -5.263   1.843   0.102  1.00  0.00           H  
HETATM  123  H47 UNL     1      -5.025   2.747   1.619  1.00  0.00           H  
HETATM  124  H48 UNL     1      -4.519   0.941   2.948  1.00  0.00           H  
HETATM  125  H49 UNL     1      -5.903   0.712   4.035  1.00  0.00           H  
HETATM  126  H50 UNL     1      -8.205   0.345   1.519  1.00  0.00           H  
HETATM  127  H51 UNL     1      -9.942   2.603   2.485  1.00  0.00           H  
HETATM  128  H52 UNL     1      -8.730   2.741   1.101  1.00  0.00           H  
HETATM  129  H53 UNL     1     -10.221   1.876  -0.101  1.00  0.00           H  
HETATM  130  H54 UNL     1     -10.089  -0.651   2.524  1.00  0.00           H  
HETATM  131  H55 UNL     1     -11.427   0.840   3.345  1.00  0.00           H  
HETATM  132  H56 UNL     1      -9.141  -1.565   4.542  1.00  0.00           H  
HETATM  133  H57 UNL     1      -8.932   1.157   5.205  1.00  0.00           H  
HETATM  134  H58 UNL     1      -7.481  -1.525   2.808  1.00  0.00           H  
HETATM  135  H59 UNL     1      -6.352  -1.115   5.418  1.00  0.00           H  
HETATM  136  H60 UNL     1      -2.614  -0.008   3.098  1.00  0.00           H  
HETATM  137  H61 UNL     1      -2.338  -1.634   2.425  1.00  0.00           H  
HETATM  138  H62 UNL     1      -3.773  -1.288   3.366  1.00  0.00           H  
HETATM  139  H63 UNL     1      -4.223  -2.592   0.854  1.00  0.00           H  
HETATM  140  H64 UNL     1      -5.200  -2.083   2.231  1.00  0.00           H  
HETATM  141  H65 UNL     1      -6.256  -3.436   0.769  1.00  0.00           H  
HETATM  142  H66 UNL     1      -9.033  -0.928  -0.314  1.00  0.00           H  
HETATM  143  H67 UNL     1     -10.918  -2.144  -1.173  1.00  0.00           H  
HETATM  144  H68 UNL     1     -10.636  -2.500   0.539  1.00  0.00           H  
HETATM  145  H69 UNL     1     -10.805  -4.543  -0.197  1.00  0.00           H  
HETATM  146  H70 UNL     1      -8.835  -2.920  -2.496  1.00  0.00           H  
HETATM  147  H71 UNL     1      -9.424  -1.227  -3.612  1.00  0.00           H  
HETATM  148  H72 UNL     1      -6.517  -1.066  -1.944  1.00  0.00           H  
HETATM  149  H73 UNL     1      -7.028  -1.612  -4.160  1.00  0.00           H  
HETATM  150  H74 UNL     1      -5.264  -3.177  -1.448  1.00  0.00           H  
HETATM  151  H75 UNL     1      -6.224  -5.024  -1.374  1.00  0.00           H  
HETATM  152  H76 UNL     1      -4.255  -0.356  -0.610  1.00  0.00           H  
HETATM  153  H77 UNL     1      -2.160  -2.127   0.545  1.00  0.00           H  
HETATM  154  H78 UNL     1      -3.132  -2.258  -0.898  1.00  0.00           H  
HETATM  155  H79 UNL     1      -0.737  -2.160  -1.191  1.00  0.00           H  
HETATM  156  H80 UNL     1      -1.705  -1.072  -2.172  1.00  0.00           H  
HETATM  157  H81 UNL     1       1.116  -0.150   0.928  1.00  0.00           H  
HETATM  158  H82 UNL     1      -0.313  -1.107   1.282  1.00  0.00           H  
HETATM  159  H83 UNL     1       0.792  -1.785   0.100  1.00  0.00           H  
HETATM  160  H84 UNL     1       1.658   2.167  -3.461  1.00  0.00           H  
HETATM  161  H85 UNL     1       1.731   4.150  -2.401  1.00  0.00           H  
HETATM  162  H86 UNL     1       2.901   3.740  -1.165  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    4   76
CONECT    3   80   81   82
CONECT    4    5   83   84
CONECT    5    6   85   86
CONECT    6    7   30   75
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   28   87
CONECT   11   12
CONECT   12   13   88   89
CONECT   13   14   15   90
CONECT   14   91
CONECT   15   16   28   92
CONECT   16   17
CONECT   17   18   26   93
CONECT   18   19
CONECT   19   20   22   94
CONECT   20   21   95   96
CONECT   21   97
CONECT   22   23   24   98
CONECT   23   99
CONECT   24   25   26  100
CONECT   25  101
CONECT   26   27  102
CONECT   27  103
CONECT   28   29  104
CONECT   29  105
CONECT   30   31  106  107
CONECT   31   32  108  109
CONECT   32   33   34   73
CONECT   33  110  111  112
CONECT   34   35   35   75
CONECT   35   36  113
CONECT   36   37  114  115
CONECT   37   38   73  116
CONECT   38   39   40   70
CONECT   39  117  118  119
CONECT   40   41  120  121
CONECT   41   42  122  123
CONECT   42   43   55  124
CONECT   43   44
CONECT   44   45   53  125
CONECT   45   46
CONECT   46   47   49  126
CONECT   47   48  127  128
CONECT   48  129
CONECT   49   50   51  130
CONECT   50  131
CONECT   51   52   53  132
CONECT   52  133
CONECT   53   54  134
CONECT   54  135
CONECT   55   56   57   70
CONECT   56  136  137  138
CONECT   57   58  139  140
CONECT   58   59
CONECT   59   60   68  141
CONECT   60   61
CONECT   61   62   64  142
CONECT   62   63  143  144
CONECT   63  145
CONECT   64   65   66  146
CONECT   65  147
CONECT   66   67   68  148
CONECT   67  149
CONECT   68   69  150
CONECT   69  151
CONECT   70   71  152
CONECT   71   72  153  154
CONECT   72   73  155  156
CONECT   73   74
CONECT   74  157  158  159
CONECT   75   76  160
CONECT   76  161  162
END
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SMILES for HMDB0040808 (Quinoside A)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
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INCHI for HMDB0040808 (Quinoside A)

InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(18-54)71-43/h7,24-46,54-67H,8-22H2,1-6H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,5-Dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Chemical FormulaC53H86O23
Average Molecular Weight1091.2361
Monoisotopic Molecular Weight1090.555989058
IUPAC Name3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number123597-11-5
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChI Identifier
InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(18-54)71-43/h7,24-46,54-67H,8-22H2,1-6H3
InChI KeyUCOFFSFKNNIOHI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen 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 roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility15.06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2 g/LALOGPS
logP-0.13ALOGPS
logP-1.6ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.67ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area374.13 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity259.11 m³·mol⁻¹ChemAxon
Polarizability116.24 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]-351.71630932474
DeepCCS[M+Na]+325.61930932474
AllCCS[M+H]+322.632859911
AllCCS[M+H-H2O]+323.032859911
AllCCS[M+NH4]+322.232859911
AllCCS[M+Na]+322.132859911
AllCCS[M-H]-288.032859911
AllCCS[M+Na-2H]-294.232859911
AllCCS[M+HCOO]-300.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 10V, Positive-QTOFsplash10-03mi-4100003809-9e2f0d39adaa427246b22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 20V, Positive-QTOFsplash10-02t9-0100004906-9cc49c3910163a017c282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 40V, Positive-QTOFsplash10-02u0-2300015904-597ecc06c5a1aca5c9522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 10V, Negative-QTOFsplash10-05i9-9110002738-3b91b6c7f80eccfacc4e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 20V, Negative-QTOFsplash10-05dj-6300001619-25099e6304eeeaede6972017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 40V, Negative-QTOFsplash10-0a4j-3500002894-eab433f713028342c3272017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 10V, Negative-QTOFsplash10-000b-5000000900-4bc3d411a77a7a31e41b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 20V, Negative-QTOFsplash10-00n0-9000000003-2246084effc965d5cea82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 40V, Negative-QTOFsplash10-0a6r-9300020401-024cfeb8fbc955f39af82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 10V, Positive-QTOFsplash10-03fu-5100020309-86cbde72f81a41d622302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 20V, Positive-QTOFsplash10-00lv-5600013904-0b801663cfc17bdb6b382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoside A 40V, Positive-QTOFsplash10-00kf-9202304104-fdee5b1c12ecb65bc83e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020624
KNApSAcK IDC00056965
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15625674
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1886561
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.