Hmdb loader

Showing metabocard for Quinquenoside IV (HMDB0032829)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:05 UTC
Update Date2022-03-07 02:53:29 UTC
HMDB IDHMDB0032829
Secondary Accession Numbers
  • HMDB32829
Metabolite Identification
Common NameQuinquenoside IV
DescriptionQuinquenoside IV 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 very few articles have been published on Quinquenoside IV.
Structure
Data?1563862313
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032829 (Quinquenoside IV)


  Mrv0541 05061306442D          

 78 85  0  0  0  0            999 V2000
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   -2.1472   -1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7182   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0032829 (Quinquenoside IV)

HMDB0032829
     RDKit          3D
Quinquenoside IV
168175  0  0  0  0  0  0  0  0999 V2000
    7.5235    1.2409   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060    2.4020   -3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.6597   -3.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088    2.4051   -3.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.3062   -2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777    1.5686   -1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    1.8800   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    3.0718   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3970   -0.8308    1.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1907   -1.8450    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105   -1.6824    2.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0304   -4.8352    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4781   -2.2566   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3630   -4.4024    2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3861   -5.0032    3.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0665   -4.4234    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1990   -4.5533   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1093   -5.1991   -1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0051   -3.1226   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2871    1.1463   -1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0032829 (Quinquenoside IV)


  Mrv0541 05061306442D          

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    5.3670    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739    0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0237   -1.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -0.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 77 78  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032829

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3=CC(O)C21C

> <INCHI_IDENTIFIER>
InChI=1S/C54H90O24/c1-22(2)10-9-13-53(7,78-48-44(70)40(66)37(63)28(75-48)21-71-46-42(68)38(64)34(60)25(18-55)72-46)23-11-15-52(6)33(23)24(58)16-30-51(5)14-12-32(50(3,4)29(51)17-31(59)54(30,52)8)76-49-45(41(67)36(62)27(20-57)74-49)77-47-43(69)39(65)35(61)26(19-56)73-47/h10,17,23-28,30-49,55-70H,9,11-16,18-21H2,1-8H3

> <INCHI_KEY>
SKOMPTIDEDWVJD-UHFFFAOYSA-N

> <FORMULA>
C54H90O24

> <MOLECULAR_WEIGHT>
1123.278

> <EXACT_MASS>
1122.582203808

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
118.60731528388797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-3.031887865999999

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.185134392681636

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751605934101546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674374392212

> <JCHEM_POLAR_SURFACE_AREA>
397.5200000000001

> <JCHEM_REFRACTIVITY>
269.1006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032829 (Quinquenoside IV)

HMDB0032829
     RDKit          3D
Quinquenoside IV
168175  0  0  0  0  0  0  0  0999 V2000
    7.5235    1.2409   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060    2.4020   -3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.6597   -3.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088    2.4051   -3.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.3062   -2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777    1.5686   -1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    1.8800   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    3.0718   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    0.8463    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -0.1138    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -0.2103    1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   -0.7910    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1531   -0.5418    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -0.8308    1.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1907   -1.8450    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105   -1.6824    2.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1388   -2.7645    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6080   -2.3891    2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9449   -1.5609    3.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8976   -3.8282    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0304   -4.8352    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4723   -3.3234    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5205   -3.3879   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8809   -1.9427    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8697   -0.9729    0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724   -2.2225    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -3.0070    0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190   -2.3594   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058   -2.1078   -1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -1.5443    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -2.1515    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    2.5639    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    3.8021   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    3.7275   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    2.8219    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    3.6375    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    1.7554    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    0.9362    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -0.2798    1.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    0.5760    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    1.5047    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    0.8157    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -0.6224    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163    1.5199    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    2.0442    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    0.8180    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9525    1.1535    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9998    0.6080    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168    1.7278    1.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6327    2.6734    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3776    3.9460    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3150    4.9133   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1364    2.2502   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3383    2.9521   -1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2737    0.8105   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5015    0.4688   -2.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9651   -0.0610   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5434   -1.3376   -0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781   -2.2566   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8535   -3.1518    0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9091   -3.7501    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3630   -4.4024    2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3861   -5.0032    3.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6877   -4.6735    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0665   -4.4234    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1990   -4.5533   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1093   -5.1991   -1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0051   -3.1226   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2290   -2.5903   -1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    0.3871   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    1.1463   -1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -1.0867   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    0.7115   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    0.9035   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    1.2469   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -0.0071   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    2.2156   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    3.3551   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    0.2978   -2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251    1.1199   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686    1.5123   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    3.3720   -3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196    4.2934   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    4.2026   -4.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    3.3306   -3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    1.1858   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    0.2884   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    0.5393   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    2.2060   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    2.7987   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    3.7272    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    3.6899   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.0647   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -0.2520   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049   -0.9620    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745    0.5881    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478   -2.8311    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9886   -3.2458    3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1889   -3.3362    2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9539   -1.9633    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1966   -0.6541    3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8672   -4.3744    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546   -5.3093    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984   -4.0313   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0386   -4.1958   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1478   -1.7530   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4024   -1.2288   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538   -2.6811    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8791   -3.8980    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0032829 (Quinquenoside IV)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.676  -2.032   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.675  -3.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.341  -4.342   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.008  -3.571   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.008  -2.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.342  -1.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.674  -4.341   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.341  -3.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.341  -2.031   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.675  -1.261   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.008  -1.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.008   0.280   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.342   1.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.675   0.279   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.457  -1.736   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.362  -0.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.456   0.756   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.064  -5.702   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.618  -5.701   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.932   2.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.397   1.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.717   0.239   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.182  -0.236   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.503  -1.743   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.967  -2.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.358  -2.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.009  -0.491   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.327  -0.490   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.007  -4.340   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.009  -4.343   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.343   2.589   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.407   3.686   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.011  -2.792   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.467   2.696   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.913   4.006   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.389   5.471   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.895   5.792   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.926   4.648   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.451   3.183   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.944   2.862   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.481   2.039   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.988   2.359   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.432   4.968   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.371   7.256   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.358   6.615   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.343  -3.573   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.676  -4.343   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -12.010  -3.574   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.011  -2.034   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.677  -1.263   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.343  -2.033   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.343  -4.344   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -14.677  -3.574   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -13.344  -1.264   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.010  -1.263   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.678   0.277   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.010   0.277   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.344   1.047   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -9.345   2.587   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.011   3.357   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.677   2.588   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.677   1.048   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.678   3.357   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -10.679   4.897   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.343   0.278   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.344   3.358   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -8.012   4.897   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      10.018   1.215   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      11.525   1.536   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      12.555   0.392   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.080  -1.073   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.574  -1.394   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.543  -0.250   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       8.037  -0.570   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      10.098  -2.859   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.111  -2.217   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      14.062   0.712   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      15.093  -0.432   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4   18   19                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   27                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11   28                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   33                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   31                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   20                                                  
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20   17   21   32   34                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    5                                                            
CONECT   28    9                                                            
CONECT   29    8                                                            
CONECT   30    2   46                                                       
CONECT   31   13                                                            
CONECT   32   20   35                                                       
CONECT   33   11                                                            
CONECT   34   20                                                            
CONECT   35   32   36   40                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   35   39                                                       
CONECT   41   39   42                                                       
CONECT   42   41   68                                                       
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   36                                                            
CONECT   46   30   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   56                                                  
CONECT   51   46   50   55                                                  
CONECT   52   48   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   51   57                                                       
CONECT   56   50                                                            
CONECT   57   55   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   57   61   65                                                  
CONECT   63   59   64                                                       
CONECT   64   63                                                            
CONECT   65   62                                                            
CONECT   66   61                                                            
CONECT   67   60                                                            
CONECT   68   42   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   77                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   75                                                  
CONECT   73   68   72   74                                                  
CONECT   74   73                                                            
CONECT   75   72                                                            
CONECT   76   71                                                            
CONECT   77   70   78                                                       
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END
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3D PDB for HMDB0032829 (Quinquenoside IV)

COMPND    HMDB0032829
HETATM    1  C1  UNL     1       7.523   1.241  -2.560  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.706   2.402  -3.017  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.487   3.660  -3.376  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.409   2.405  -3.120  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.506   1.306  -2.819  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.478   1.569  -1.783  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.852   1.880  -0.395  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.777   3.072  -0.287  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.079   0.846   0.367  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.955  -0.114   0.340  1.00  0.00           C  
HETATM   11  O2  UNL     1       5.925  -0.210   1.352  1.00  0.00           O  
HETATM   12  C10 UNL     1       7.099  -0.791   0.778  1.00  0.00           C  
HETATM   13  C11 UNL     1       8.153  -0.542   1.835  1.00  0.00           C  
HETATM   14  O3  UNL     1       9.397  -0.831   1.683  1.00  0.00           O  
HETATM   15  C12 UNL     1      10.191  -1.845   1.573  1.00  0.00           C  
HETATM   16  O4  UNL     1      11.311  -1.682   2.436  1.00  0.00           O  
HETATM   17  C13 UNL     1      12.139  -2.765   2.477  1.00  0.00           C  
HETATM   18  C14 UNL     1      13.608  -2.389   2.450  1.00  0.00           C  
HETATM   19  O5  UNL     1      13.945  -1.561   3.524  1.00  0.00           O  
HETATM   20  C15 UNL     1      11.898  -3.828   1.463  1.00  0.00           C  
HETATM   21  O6  UNL     1      11.030  -4.835   1.944  1.00  0.00           O  
HETATM   22  C16 UNL     1      11.472  -3.323   0.110  1.00  0.00           C  
HETATM   23  O7  UNL     1      12.521  -3.388  -0.826  1.00  0.00           O  
HETATM   24  C17 UNL     1      10.881  -1.943   0.177  1.00  0.00           C  
HETATM   25  O8  UNL     1      11.870  -0.973   0.055  1.00  0.00           O  
HETATM   26  C18 UNL     1       6.772  -2.222   0.575  1.00  0.00           C  
HETATM   27  O9  UNL     1       7.836  -3.007   0.101  1.00  0.00           O  
HETATM   28  C19 UNL     1       5.619  -2.359  -0.412  1.00  0.00           C  
HETATM   29  O10 UNL     1       6.006  -2.108  -1.702  1.00  0.00           O  
HETATM   30  C20 UNL     1       4.451  -1.544   0.077  1.00  0.00           C  
HETATM   31  O11 UNL     1       4.048  -2.151   1.266  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.557   2.564   0.208  1.00  0.00           C  
HETATM   33  C22 UNL     1       2.254   3.802  -0.563  1.00  0.00           C  
HETATM   34  C23 UNL     1       0.779   3.728  -0.971  1.00  0.00           C  
HETATM   35  C24 UNL     1       0.250   2.822   0.079  1.00  0.00           C  
HETATM   36  C25 UNL     1       0.149   3.637   1.348  1.00  0.00           C  
HETATM   37  C26 UNL     1       1.345   1.755   0.160  1.00  0.00           C  
HETATM   38  C27 UNL     1       1.001   0.936   1.367  1.00  0.00           C  
HETATM   39  O12 UNL     1       1.722  -0.280   1.383  1.00  0.00           O  
HETATM   40  C28 UNL     1      -0.417   0.576   1.568  1.00  0.00           C  
HETATM   41  C29 UNL     1      -1.478   1.505   1.106  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.804   0.816   1.023  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.719  -0.622   1.556  1.00  0.00           C  
HETATM   44  C32 UNL     1      -3.816   1.520   1.918  1.00  0.00           C  
HETATM   45  C33 UNL     1      -5.006   2.044   1.181  1.00  0.00           C  
HETATM   46  C34 UNL     1      -5.694   0.818   0.571  1.00  0.00           C  
HETATM   47  O13 UNL     1      -6.952   1.153   0.086  1.00  0.00           O  
HETATM   48  C35 UNL     1      -8.000   0.608   0.778  1.00  0.00           C  
HETATM   49  O14 UNL     1      -8.717   1.728   1.303  1.00  0.00           O  
HETATM   50  C36 UNL     1      -8.633   2.673   0.292  1.00  0.00           C  
HETATM   51  C37 UNL     1      -9.378   3.946   0.711  1.00  0.00           C  
HETATM   52  O15 UNL     1      -9.315   4.913  -0.259  1.00  0.00           O  
HETATM   53  C38 UNL     1      -9.136   2.250  -1.034  1.00  0.00           C  
HETATM   54  O16 UNL     1     -10.338   2.952  -1.355  1.00  0.00           O  
HETATM   55  C39 UNL     1      -9.274   0.811  -1.318  1.00  0.00           C  
HETATM   56  O17 UNL     1      -8.502   0.469  -2.436  1.00  0.00           O  
HETATM   57  C40 UNL     1      -8.965  -0.061  -0.141  1.00  0.00           C  
HETATM   58  O18 UNL     1      -8.543  -1.338  -0.521  1.00  0.00           O  
HETATM   59  C41 UNL     1      -9.478  -2.257  -0.086  1.00  0.00           C  
HETATM   60  O19 UNL     1      -8.854  -3.152   0.823  1.00  0.00           O  
HETATM   61  C42 UNL     1      -9.909  -3.750   1.558  1.00  0.00           C  
HETATM   62  C43 UNL     1      -9.363  -4.402   2.793  1.00  0.00           C  
HETATM   63  O20 UNL     1     -10.386  -5.003   3.543  1.00  0.00           O  
HETATM   64  C44 UNL     1     -10.688  -4.674   0.671  1.00  0.00           C  
HETATM   65  O21 UNL     1     -12.066  -4.423   0.736  1.00  0.00           O  
HETATM   66  C45 UNL     1     -10.199  -4.553  -0.758  1.00  0.00           C  
HETATM   67  O22 UNL     1     -11.109  -5.199  -1.583  1.00  0.00           O  
HETATM   68  C46 UNL     1     -10.005  -3.123  -1.199  1.00  0.00           C  
HETATM   69  O23 UNL     1     -11.229  -2.590  -1.601  1.00  0.00           O  
HETATM   70  C47 UNL     1      -4.813   0.387  -0.557  1.00  0.00           C  
HETATM   71  C48 UNL     1      -5.287   1.146  -1.807  1.00  0.00           C  
HETATM   72  C49 UNL     1      -5.029  -1.087  -0.848  1.00  0.00           C  
HETATM   73  C50 UNL     1      -3.367   0.711  -0.348  1.00  0.00           C  
HETATM   74  C51 UNL     1      -2.643   0.904  -1.443  1.00  0.00           C  
HETATM   75  C52 UNL     1      -1.181   1.247  -1.311  1.00  0.00           C  
HETATM   76  O24 UNL     1      -0.596  -0.007  -1.041  1.00  0.00           O  
HETATM   77  C53 UNL     1      -1.093   2.216  -0.187  1.00  0.00           C  
HETATM   78  C54 UNL     1      -2.049   3.355  -0.441  1.00  0.00           C  
HETATM   79  H1  UNL     1       6.980   0.298  -2.505  1.00  0.00           H  
HETATM   80  H2  UNL     1       8.325   1.120  -3.351  1.00  0.00           H  
HETATM   81  H3  UNL     1       8.069   1.512  -1.644  1.00  0.00           H  
HETATM   82  H4  UNL     1       8.416   3.372  -3.881  1.00  0.00           H  
HETATM   83  H5  UNL     1       7.620   4.293  -2.501  1.00  0.00           H  
HETATM   84  H6  UNL     1       6.847   4.203  -4.099  1.00  0.00           H  
HETATM   85  H7  UNL     1       4.924   3.331  -3.486  1.00  0.00           H  
HETATM   86  H8  UNL     1       3.885   1.186  -3.787  1.00  0.00           H  
HETATM   87  H9  UNL     1       4.983   0.288  -2.777  1.00  0.00           H  
HETATM   88  H10 UNL     1       2.943   0.539  -1.720  1.00  0.00           H  
HETATM   89  H11 UNL     1       2.687   2.206  -2.240  1.00  0.00           H  
HETATM   90  H12 UNL     1       5.842   2.799  -0.221  1.00  0.00           H  
HETATM   91  H13 UNL     1       4.582   3.727   0.583  1.00  0.00           H  
HETATM   92  H14 UNL     1       4.684   3.690  -1.187  1.00  0.00           H  
HETATM   93  H15 UNL     1       5.609   0.065  -0.564  1.00  0.00           H  
HETATM   94  H16 UNL     1       7.328  -0.252  -0.157  1.00  0.00           H  
HETATM   95  H17 UNL     1       7.705  -0.962   2.836  1.00  0.00           H  
HETATM   96  H18 UNL     1       8.075   0.588   2.115  1.00  0.00           H  
HETATM   97  H19 UNL     1       9.748  -2.831   1.704  1.00  0.00           H  
HETATM   98  H20 UNL     1      11.989  -3.246   3.487  1.00  0.00           H  
HETATM   99  H21 UNL     1      14.189  -3.336   2.625  1.00  0.00           H  
HETATM  100  H22 UNL     1      13.954  -1.963   1.512  1.00  0.00           H  
HETATM  101  H23 UNL     1      14.197  -0.654   3.186  1.00  0.00           H  
HETATM  102  H24 UNL     1      12.867  -4.374   1.299  1.00  0.00           H  
HETATM  103  H25 UNL     1      11.555  -5.309   2.666  1.00  0.00           H  
HETATM  104  H26 UNL     1      10.698  -4.031  -0.291  1.00  0.00           H  
HETATM  105  H27 UNL     1      13.039  -4.196  -0.580  1.00  0.00           H  
HETATM  106  H28 UNL     1      10.148  -1.753  -0.604  1.00  0.00           H  
HETATM  107  H29 UNL     1      12.402  -1.229  -0.751  1.00  0.00           H  
HETATM  108  H30 UNL     1       6.454  -2.681   1.534  1.00  0.00           H  
HETATM  109  H31 UNL     1       7.879  -3.898   0.577  1.00  0.00           H  
HETATM  110  H32 UNL     1       5.292  -3.444  -0.296  1.00  0.00           H  
HETATM  111  H33 UNL     1       5.321  -2.542  -2.302  1.00  0.00           H  
HETATM  112  H34 UNL     1       3.697  -1.484  -0.699  1.00  0.00           H  
HETATM  113  H35 UNL     1       3.718  -3.038   1.051  1.00  0.00           H  
HETATM  114  H36 UNL     1       2.859   2.748   1.266  1.00  0.00           H  
HETATM  115  H37 UNL     1       2.426   4.688   0.121  1.00  0.00           H  
HETATM  116  H38 UNL     1       2.790   3.980  -1.487  1.00  0.00           H  
HETATM  117  H39 UNL     1       0.422   4.781  -0.907  1.00  0.00           H  
HETATM  118  H40 UNL     1       0.642   3.395  -1.999  1.00  0.00           H  
HETATM  119  H41 UNL     1       0.877   4.487   1.349  1.00  0.00           H  
HETATM  120  H42 UNL     1       0.241   3.085   2.275  1.00  0.00           H  
HETATM  121  H43 UNL     1      -0.844   4.135   1.339  1.00  0.00           H  
HETATM  122  H44 UNL     1       1.282   1.199  -0.797  1.00  0.00           H  
HETATM  123  H45 UNL     1       1.451   1.482   2.252  1.00  0.00           H  
HETATM  124  H46 UNL     1       1.323  -0.833   2.109  1.00  0.00           H  
HETATM  125  H47 UNL     1      -0.576  -0.478   1.236  1.00  0.00           H  
HETATM  126  H48 UNL     1      -0.547   0.500   2.698  1.00  0.00           H  
HETATM  127  H49 UNL     1      -1.563   2.322   1.869  1.00  0.00           H  
HETATM  128  H50 UNL     1      -2.173  -0.673   2.518  1.00  0.00           H  
HETATM  129  H51 UNL     1      -2.370  -1.336   0.811  1.00  0.00           H  
HETATM  130  H52 UNL     1      -3.760  -0.905   1.814  1.00  0.00           H  
HETATM  131  H53 UNL     1      -3.316   2.397   2.423  1.00  0.00           H  
HETATM  132  H54 UNL     1      -4.178   0.887   2.742  1.00  0.00           H  
HETATM  133  H55 UNL     1      -5.660   2.544   1.889  1.00  0.00           H  
HETATM  134  H56 UNL     1      -4.796   2.723   0.352  1.00  0.00           H  
HETATM  135  H57 UNL     1      -5.846   0.110   1.384  1.00  0.00           H  
HETATM  136  H58 UNL     1      -7.674  -0.039   1.621  1.00  0.00           H  
HETATM  137  H59 UNL     1      -7.561   2.999   0.226  1.00  0.00           H  
HETATM  138  H60 UNL     1     -10.441   3.742   0.945  1.00  0.00           H  
HETATM  139  H61 UNL     1      -8.913   4.367   1.638  1.00  0.00           H  
HETATM  140  H62 UNL     1      -9.231   5.848   0.083  1.00  0.00           H  
HETATM  141  H63 UNL     1      -8.414   2.689  -1.800  1.00  0.00           H  
HETATM  142  H64 UNL     1     -10.448   2.759  -2.339  1.00  0.00           H  
HETATM  143  H65 UNL     1     -10.338   0.629  -1.664  1.00  0.00           H  
HETATM  144  H66 UNL     1      -8.638  -0.478  -2.702  1.00  0.00           H  
HETATM  145  H67 UNL     1      -9.944  -0.153   0.422  1.00  0.00           H  
HETATM  146  H68 UNL     1     -10.333  -1.748   0.444  1.00  0.00           H  
HETATM  147  H69 UNL     1     -10.544  -2.879   1.860  1.00  0.00           H  
HETATM  148  H70 UNL     1      -8.631  -5.206   2.570  1.00  0.00           H  
HETATM  149  H71 UNL     1      -8.848  -3.685   3.458  1.00  0.00           H  
HETATM  150  H72 UNL     1     -10.945  -4.251   3.901  1.00  0.00           H  
HETATM  151  H73 UNL     1     -10.492  -5.719   0.994  1.00  0.00           H  
HETATM  152  H74 UNL     1     -12.189  -3.442   0.713  1.00  0.00           H  
HETATM  153  H75 UNL     1      -9.238  -5.096  -0.809  1.00  0.00           H  
HETATM  154  H76 UNL     1     -10.760  -6.028  -1.976  1.00  0.00           H  
HETATM  155  H77 UNL     1      -9.324  -3.099  -2.063  1.00  0.00           H  
HETATM  156  H78 UNL     1     -11.313  -2.554  -2.593  1.00  0.00           H  
HETATM  157  H79 UNL     1      -6.255   1.693  -1.587  1.00  0.00           H  
HETATM  158  H80 UNL     1      -5.541   0.451  -2.631  1.00  0.00           H  
HETATM  159  H81 UNL     1      -4.608   1.934  -2.124  1.00  0.00           H  
HETATM  160  H82 UNL     1      -5.825  -1.510  -0.178  1.00  0.00           H  
HETATM  161  H83 UNL     1      -4.101  -1.680  -0.808  1.00  0.00           H  
HETATM  162  H84 UNL     1      -5.430  -1.256  -1.892  1.00  0.00           H  
HETATM  163  H85 UNL     1      -3.040   0.813  -2.432  1.00  0.00           H  
HETATM  164  H86 UNL     1      -0.859   1.672  -2.258  1.00  0.00           H  
HETATM  165  H87 UNL     1      -0.497  -0.458  -1.926  1.00  0.00           H  
HETATM  166  H88 UNL     1      -2.800   3.125  -1.219  1.00  0.00           H  
HETATM  167  H89 UNL     1      -1.515   4.260  -0.856  1.00  0.00           H  
HETATM  168  H90 UNL     1      -2.611   3.632   0.478  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3    4    4
CONECT    3   82   83   84
CONECT    4    5   85
CONECT    5    6   86   87
CONECT    6    7   88   89
CONECT    7    8    9   32
CONECT    8   90   91   92
CONECT    9   10
CONECT   10   11   30   93
CONECT   11   12
CONECT   12   13   26   94
CONECT   13   14   95   96
CONECT   14   15
CONECT   15   16   24   97
CONECT   16   17
CONECT   17   18   20   98
CONECT   18   19   99  100
CONECT   19  101
CONECT   20   21   22  102
CONECT   21  103
CONECT   22   23   24  104
CONECT   23  105
CONECT   24   25  106
CONECT   25  107
CONECT   26   27   28  108
CONECT   27  109
CONECT   28   29   30  110
CONECT   29  111
CONECT   30   31  112
CONECT   31  113
CONECT   32   33   37  114
CONECT   33   34  115  116
CONECT   34   35  117  118
CONECT   35   36   37   77
CONECT   36  119  120  121
CONECT   37   38  122
CONECT   38   39   40  123
CONECT   39  124
CONECT   40   41  125  126
CONECT   41   42   77  127
CONECT   42   43   44   73
CONECT   43  128  129  130
CONECT   44   45  131  132
CONECT   45   46  133  134
CONECT   46   47   70  135
CONECT   47   48
CONECT   48   49   57  136
CONECT   49   50
CONECT   50   51   53  137
CONECT   51   52  138  139
CONECT   52  140
CONECT   53   54   55  141
CONECT   54  142
CONECT   55   56   57  143
CONECT   56  144
CONECT   57   58  145
CONECT   58   59
CONECT   59   60   68  146
CONECT   60   61
CONECT   61   62   64  147
CONECT   62   63  148  149
CONECT   63  150
CONECT   64   65   66  151
CONECT   65  152
CONECT   66   67   68  153
CONECT   67  154
CONECT   68   69  155
CONECT   69  156
CONECT   70   71   72   73
CONECT   71  157  158  159
CONECT   72  160  161  162
CONECT   73   74   74
CONECT   74   75  163
CONECT   75   76   77  164
CONECT   76  165
CONECT   77   78
CONECT   78  166  167  168
END
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SMILES for HMDB0032829 (Quinquenoside IV)

CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3=CC(O)C21C
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INCHI for HMDB0032829 (Quinquenoside IV)

InChI=1S/C54H90O24/c1-22(2)10-9-13-53(7,78-48-44(70)40(66)37(63)28(75-48)21-71-46-42(68)38(64)34(60)25(18-55)72-46)23-11-15-52(6)33(23)24(58)16-30-51(5)14-12-32(50(3,4)29(51)17-31(59)54(30,52)8)76-49-45(41(67)36(62)27(20-57)74-49)77-47-43(69)39(65)35(61)26(19-56)73-47/h10,17,23-28,30-49,55-70H,9,11-16,18-21H2,1-8H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC54H90O24
Average Molecular Weight1123.278
Monoisotopic Molecular Weight1122.582203808
IUPAC Name2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry Number208764-54-9
SMILES
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3=CC(O)C21C
InChI Identifier
InChI=1S/C54H90O24/c1-22(2)10-9-13-53(7,78-48-44(70)40(66)37(63)28(75-48)21-71-46-42(68)38(64)34(60)25(18-55)72-46)23-11-15-52(6)33(23)24(58)16-30-51(5)14-12-32(50(3,4)29(51)17-31(59)54(30,52)8)76-49-45(41(67)36(62)27(20-57)74-49)77-47-43(69)39(65)35(61)26(19-56)73-47/h10,17,23-28,30-49,55-70H,9,11-16,18-21H2,1-8H3
InChI KeySKOMPTIDEDWVJD-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
  • Steroidal glycoside
  • 14-alpha-methylsteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • 7-alpha-hydroxysteroid
  • Delta-5-steroid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Acetal
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point190 - 192 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.48 g/LALOGPS
logP-0.55ALOGPS
logP-3ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area397.52 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity269.1 m³·mol⁻¹ChemAxon
Polarizability118.61 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-355.3730932474
DeepCCS[M+Na]+329.3930932474
AllCCS[M+H]+326.032859911
AllCCS[M+H-H2O]+326.432859911
AllCCS[M+NH4]+325.632859911
AllCCS[M+Na]+325.532859911
AllCCS[M-H]-292.832859911
AllCCS[M+Na-2H]-299.332859911
AllCCS[M+HCOO]-306.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 10V, Positive-QTOFsplash10-053u-1400101904-964d10731027cde16b242016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 20V, Positive-QTOFsplash10-001u-0200304904-0cb2daa5ca9854d5a3c32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 40V, Positive-QTOFsplash10-0239-2501907702-506c570b65e4ce77c0582016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 10V, Negative-QTOFsplash10-0fi3-2910001614-e8103f129cd07fa43b572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 20V, Negative-QTOFsplash10-004i-2901002603-7553414c546f01b748ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 40V, Negative-QTOFsplash10-004i-4921407601-c63ceb4742c3fe4c63242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 10V, Negative-QTOFsplash10-00di-3900000000-3dec271abb89eafb37de2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 20V, Negative-QTOFsplash10-0a4i-9200000102-2ff5a259d565792321df2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 40V, Negative-QTOFsplash10-0a4i-9000000102-a0b25ebf2e73e4dcde432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 10V, Positive-QTOFsplash10-03e9-1300101901-c479f3e6f00a9a7bcbcc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 20V, Positive-QTOFsplash10-077r-1901201401-e53f909ea9b4798faf672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinquenoside IV 40V, Positive-QTOFsplash10-0002-4900000300-626677644537b56e43872021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDNot Available
KNApSAcK IDC00057239
Chemspider ID8924079
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10748754
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.