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Showing metabocard for Parillin (HMDB0033847)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:14 UTC
Update Date2022-03-07 02:53:52 UTC
HMDB IDHMDB0033847
Secondary Accession Numbers
  • HMDB33847
Metabolite Identification
Common NameParillin
DescriptionParillin, also known as sarsasaponin or smilacin, belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Parillin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862470
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033847 (Parillin)


  Mrv0541 02241215592D          

 73 82  0  0  0  0            999 V2000
    0.8291    0.6187    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 HMDB0033847 (Parillin)

HMDB0033847
     RDKit          3D
Parillin
157166  0  0  0  0  0  0  0  0999 V2000
   14.3189    1.0428    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4302    0.4328   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875   -0.7178    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3800   -0.1981    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5475    0.2863   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733    0.9096   -1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4249    1.4620   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8817   -0.8695   -0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002   -0.5377   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964   -1.5256   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -0.4969   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4954   -1.7840   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -2.2305   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.0143   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0033847 (Parillin)


  Mrv0541 02241215592D          

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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 45  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 47  1  0  0  0  0
 39 72  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 59  1  0  0  0  0
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 51 60  1  0  0  0  0
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 56 61  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
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 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 73  1  0  0  0  0
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 66 69  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033847

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3

> <INCHI_KEY>
DLUTTXMPJCVUFR-UHFFFAOYSA-N

> <FORMULA>
C51H84O22

> <MOLECULAR_WEIGHT>
1049.1995

> <EXACT_MASS>
1048.545424372

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
113.52928189102269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.7035476806666647

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.186864799739563

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751090083262346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536624

> <JCHEM_POLAR_SURFACE_AREA>
335.06

> <JCHEM_REFRACTIVITY>
247.52540000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033847 (Parillin)

HMDB0033847
     RDKit          3D
Parillin
157166  0  0  0  0  0  0  0  0999 V2000
   14.3189    1.0428    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4302    0.4328   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875   -0.7178    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3800   -0.1981    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5475    0.2863   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733    0.9096   -1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4249    1.4620   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8817   -0.8695   -0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002   -0.5377   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964   -1.5256   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -0.4969   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -0.8971   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -1.7840   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -2.2305   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.0143   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -1.5014   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -0.3412   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -0.5752   -0.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.4456   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    0.6952   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    0.9718   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    2.3130   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483    2.7553    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145    4.0336   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242    4.8545    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    6.2003    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    6.9774    1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    8.3398    1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3096    6.4802    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    5.9560    1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6900    5.7174   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0329    5.8594   -1.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    4.2352   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5607    3.6114   -2.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260   -0.1631   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237    0.0595   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2103   -0.6347    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676   -1.6273   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9859   -1.1297   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4552   -2.1630   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0893   -0.7443   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0645   -1.7347   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4805   -0.4304    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2014   -1.6275    1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729    0.3206    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5258    1.3017   -0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   -1.1661   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -0.4438   -2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -1.6554   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -2.7253   -1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -3.8751   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -4.8331   -0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -5.8372   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -5.7227    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365   -6.6990    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -5.9353    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -5.2381    2.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -5.5823    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -5.2199    2.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -4.3895    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -4.7169   -1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.9471   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    1.2302    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.0029    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -0.4853    1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    0.3589   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.5189    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283    1.6490    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    0.3413    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886   -0.2765    1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    0.1919    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311    1.1957    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713    2.3523   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3746    0.7331    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075    2.1655    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0028    0.7632    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045    0.1276   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5184   -1.5005   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2769   -1.1786    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873   -1.0882    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5833    0.5927    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2417    2.1281   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    2.0518   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.1397   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676   -2.1184   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803   -2.1385    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    0.1256   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -1.4943    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684   -2.6589   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -1.1806   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -2.7902    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -2.8474   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.6230   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -2.3066   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -1.9958    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -0.1279    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.2291    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    1.0090    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    3.0826   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720    2.2250   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    4.3575   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741    6.4884   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863    6.7133    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864    6.6132    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339    8.7614    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365    7.5383    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6219    5.1951    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141    6.0655   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5346    5.6306   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467    3.9262   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8656    3.9109   -2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -0.8000    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356   -1.1655    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6646   -0.2429   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5309   -2.6169   -2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0416   -2.9544   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9752   -1.6456   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5750    0.1889   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9091   -1.5036   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1347    0.2208    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9081   -2.3019    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859    0.7261    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3896    1.7030    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -1.9750   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -0.8458   -2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -1.9866    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -3.6182    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -6.8037   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539   -4.7393    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899   -5.8408   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2291   -7.4537    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -7.0187    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -5.1513    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -6.4509    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -4.2419    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -3.5629    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -4.1226   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    0.9687   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    1.7637   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    1.6154    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    2.0598   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.4947    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.4642    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    0.2313    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    0.6290   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    1.6489    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229    2.4488   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    2.3028    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653    2.0853   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    0.1655    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467   -1.3727    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232    0.0348    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -0.5744    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    1.5785    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7068    2.1369   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    2.8179   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6568    3.1484   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END
Download

PDB for HMDB0033847 (Parillin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.548   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.548  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.216   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.119  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.119  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.216  -2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.548  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.883  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.217  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.217  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.883   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.883   1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.217   2.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.549   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.711   3.457   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.549   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.015  -0.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.921   1.155   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.384   1.630   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.384   3.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.791   2.544   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.038   3.457   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.876   4.982   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.121   5.885   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.015   2.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.921   3.647   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.444   5.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.470   5.608   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.222   4.702   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.451  -2.695   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.786  -1.925   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.786  -0.385   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.120   0.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.120   1.925   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.453   2.695   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.453   4.235   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.120   5.005   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.120   6.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.786   7.315   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.120  -7.315   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.786  -6.545   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.451  -7.315   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.451  -8.855   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.122   4.235   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.788   5.005   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.788   6.545   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.453   7.315   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.453   8.855   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.216  -7.315   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.119  -6.545   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.119  -5.005   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.216  -4.235   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.548  -5.005   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.122   7.315   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.788  -2.695   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.453  -1.925   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.120  -2.695   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.120  -4.235   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -3.786  -5.005   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.451  -4.235   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.453  -0.385   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.788   0.385   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -9.122  -0.385   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -9.122  -1.925   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -10.454  -2.695   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -11.789  -1.925   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -13.121  -2.695   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -13.121   0.385   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -11.789  -0.385   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -10.454   0.385   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -10.454   1.925   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -2.451   6.545   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -10.454  -4.235   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   25                                             
CONECT   15   14                                                            
CONECT   16   10   14   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26   29                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23                                                            
CONECT   25   14   18   26                                                  
CONECT   26   20   25   27                                                  
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   20   28                                                       
CONECT   30    5   31                                                       
CONECT   31   30   32   57                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   61                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   72                                                       
CONECT   40   41                                                            
CONECT   41   40   42   59                                                  
CONECT   42   41   43   50                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   36   44   46                                                  
CONECT   46   45   47   54                                                  
CONECT   47   38   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   42   49   51                                                  
CONECT   51   50   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   46                                                            
CONECT   55   56                                                            
CONECT   56   55   57   61                                                  
CONECT   57   31   56   58                                                  
CONECT   58   57   59                                                       
CONECT   59   41   58   60                                                  
CONECT   60   51   59                                                       
CONECT   61   33   56   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   70                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   66   68   70                                                  
CONECT   70   63   69   71                                                  
CONECT   71   70                                                            
CONECT   72   39                                                            
CONECT   73   65                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  164    0
END
Download

3D PDB for HMDB0033847 (Parillin)

COMPND    HMDB0033847
HETATM    1  C1  UNL     1      14.319   1.043   0.631  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.430   0.433  -0.451  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.688  -0.718   0.155  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.380  -0.198   0.713  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.548   0.286  -0.457  1.00  0.00           C  
HETATM    6  O1  UNL     1      11.273   0.910  -1.433  1.00  0.00           O  
HETATM    7  C6  UNL     1      12.425   1.462  -0.923  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.882  -0.869  -0.945  1.00  0.00           O  
HETATM    9  C7  UNL     1       8.600  -0.538  -1.075  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.496  -1.526  -0.916  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.417  -0.497  -0.687  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.082  -0.897  -0.308  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.495  -1.784  -1.423  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.140  -2.231  -0.918  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.260  -1.014  -0.726  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.952  -1.501  -0.152  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.009  -0.341  -0.064  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.061  -0.575  -0.949  1.00  0.00           O  
HETATM   19  C16 UNL     1      -2.280  -0.446  -0.297  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.882   0.695  -0.863  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.088   0.972  -0.151  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.532   2.313  -0.627  1.00  0.00           C  
HETATM   23  O5  UNL     1      -5.648   2.755   0.024  1.00  0.00           O  
HETATM   24  C19 UNL     1      -6.014   4.034  -0.337  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.724   4.855   0.767  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.844   6.200   0.438  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.391   6.977   1.659  1.00  0.00           C  
HETATM   28  O7  UNL     1      -5.456   8.340   1.478  1.00  0.00           O  
HETATM   29  C22 UNL     1      -7.310   6.480   0.196  1.00  0.00           C  
HETATM   30  O8  UNL     1      -8.094   5.956   1.229  1.00  0.00           O  
HETATM   31  C23 UNL     1      -7.690   5.717  -1.066  1.00  0.00           C  
HETATM   32  O9  UNL     1      -9.033   5.859  -1.382  1.00  0.00           O  
HETATM   33  C24 UNL     1      -7.386   4.235  -0.845  1.00  0.00           C  
HETATM   34  O10 UNL     1      -7.561   3.611  -2.069  1.00  0.00           O  
HETATM   35  C25 UNL     1      -5.026  -0.163  -0.249  1.00  0.00           C  
HETATM   36  O11 UNL     1      -6.324   0.060  -0.605  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.210  -0.635   0.245  1.00  0.00           C  
HETATM   38  O12 UNL     1      -7.868  -1.627  -0.482  1.00  0.00           O  
HETATM   39  C27 UNL     1      -8.986  -1.130  -1.122  1.00  0.00           C  
HETATM   40  C28 UNL     1      -9.455  -2.163  -2.142  1.00  0.00           C  
HETATM   41  C29 UNL     1     -10.089  -0.744  -0.188  1.00  0.00           C  
HETATM   42  O13 UNL     1     -11.065  -1.735  -0.079  1.00  0.00           O  
HETATM   43  C30 UNL     1      -9.480  -0.430   1.173  1.00  0.00           C  
HETATM   44  O14 UNL     1      -9.201  -1.628   1.814  1.00  0.00           O  
HETATM   45  C31 UNL     1      -8.173   0.321   0.856  1.00  0.00           C  
HETATM   46  O15 UNL     1      -8.526   1.302  -0.050  1.00  0.00           O  
HETATM   47  C32 UNL     1      -4.373  -1.166  -1.254  1.00  0.00           C  
HETATM   48  O16 UNL     1      -3.945  -0.444  -2.348  1.00  0.00           O  
HETATM   49  C33 UNL     1      -3.122  -1.655  -0.479  1.00  0.00           C  
HETATM   50  O17 UNL     1      -2.553  -2.725  -1.103  1.00  0.00           O  
HETATM   51  C34 UNL     1      -2.759  -3.875  -0.306  1.00  0.00           C  
HETATM   52  O18 UNL     1      -3.472  -4.833  -0.982  1.00  0.00           O  
HETATM   53  C35 UNL     1      -3.863  -5.837  -0.115  1.00  0.00           C  
HETATM   54  C36 UNL     1      -5.355  -5.723   0.119  1.00  0.00           C  
HETATM   55  O19 UNL     1      -5.837  -6.699   0.983  1.00  0.00           O  
HETATM   56  C37 UNL     1      -3.095  -5.935   1.156  1.00  0.00           C  
HETATM   57  O20 UNL     1      -3.634  -5.238   2.226  1.00  0.00           O  
HETATM   58  C38 UNL     1      -1.623  -5.582   1.004  1.00  0.00           C  
HETATM   59  O21 UNL     1      -1.194  -5.220   2.300  1.00  0.00           O  
HETATM   60  C39 UNL     1      -1.401  -4.389   0.115  1.00  0.00           C  
HETATM   61  O22 UNL     1      -0.708  -4.717  -1.035  1.00  0.00           O  
HETATM   62  C40 UNL     1       0.660   0.947  -0.559  1.00  0.00           C  
HETATM   63  C41 UNL     1       1.943   1.230   0.151  1.00  0.00           C  
HETATM   64  C42 UNL     1       2.864  -0.003   0.190  1.00  0.00           C  
HETATM   65  C43 UNL     1       2.824  -0.485   1.615  1.00  0.00           C  
HETATM   66  C44 UNL     1       4.243   0.359  -0.288  1.00  0.00           C  
HETATM   67  C45 UNL     1       4.843   1.519   0.407  1.00  0.00           C  
HETATM   68  C46 UNL     1       6.328   1.649   0.327  1.00  0.00           C  
HETATM   69  C47 UNL     1       7.012   0.341   0.435  1.00  0.00           C  
HETATM   70  C48 UNL     1       6.589  -0.276   1.780  1.00  0.00           C  
HETATM   71  C49 UNL     1       8.409   0.192   0.282  1.00  0.00           C  
HETATM   72  C50 UNL     1       9.431   1.196   0.106  1.00  0.00           C  
HETATM   73  C51 UNL     1       9.171   2.352  -0.779  1.00  0.00           C  
HETATM   74  H1  UNL     1      15.375   0.733   0.499  1.00  0.00           H  
HETATM   75  H2  UNL     1      14.208   2.165   0.569  1.00  0.00           H  
HETATM   76  H3  UNL     1      14.003   0.763   1.644  1.00  0.00           H  
HETATM   77  H4  UNL     1      14.104   0.128  -1.277  1.00  0.00           H  
HETATM   78  H5  UNL     1      12.518  -1.501  -0.602  1.00  0.00           H  
HETATM   79  H6  UNL     1      13.277  -1.179   0.989  1.00  0.00           H  
HETATM   80  H7  UNL     1      10.887  -1.088   1.197  1.00  0.00           H  
HETATM   81  H8  UNL     1      11.583   0.593   1.451  1.00  0.00           H  
HETATM   82  H9  UNL     1      12.242   2.128  -0.031  1.00  0.00           H  
HETATM   83  H10 UNL     1      12.898   2.052  -1.747  1.00  0.00           H  
HETATM   84  H11 UNL     1       8.331   0.140  -1.904  1.00  0.00           H  
HETATM   85  H12 UNL     1       7.268  -2.118  -1.810  1.00  0.00           H  
HETATM   86  H13 UNL     1       7.580  -2.138   0.011  1.00  0.00           H  
HETATM   87  H14 UNL     1       6.382   0.126  -1.609  1.00  0.00           H  
HETATM   88  H15 UNL     1       4.984  -1.494   0.604  1.00  0.00           H  
HETATM   89  H16 UNL     1       5.168  -2.659  -1.533  1.00  0.00           H  
HETATM   90  H17 UNL     1       4.370  -1.181  -2.322  1.00  0.00           H  
HETATM   91  H18 UNL     1       3.230  -2.790   0.039  1.00  0.00           H  
HETATM   92  H19 UNL     1       2.686  -2.847  -1.720  1.00  0.00           H  
HETATM   93  H20 UNL     1       2.041  -0.623  -1.737  1.00  0.00           H  
HETATM   94  H21 UNL     1       0.571  -2.307  -0.827  1.00  0.00           H  
HETATM   95  H22 UNL     1       1.058  -1.996   0.836  1.00  0.00           H  
HETATM   96  H23 UNL     1      -0.354  -0.128   0.946  1.00  0.00           H  
HETATM   97  H24 UNL     1      -2.049  -0.229   0.783  1.00  0.00           H  
HETATM   98  H25 UNL     1      -3.727   1.009   0.923  1.00  0.00           H  
HETATM   99  H26 UNL     1      -3.724   3.083  -0.494  1.00  0.00           H  
HETATM  100  H27 UNL     1      -4.672   2.225  -1.732  1.00  0.00           H  
HETATM  101  H28 UNL     1      -5.278   4.357  -1.131  1.00  0.00           H  
HETATM  102  H29 UNL     1      -5.274   6.488  -0.461  1.00  0.00           H  
HETATM  103  H30 UNL     1      -6.086   6.713   2.482  1.00  0.00           H  
HETATM  104  H31 UNL     1      -4.386   6.613   1.962  1.00  0.00           H  
HETATM  105  H32 UNL     1      -5.234   8.761   2.346  1.00  0.00           H  
HETATM  106  H33 UNL     1      -7.537   7.538   0.060  1.00  0.00           H  
HETATM  107  H34 UNL     1      -7.622   5.195   1.656  1.00  0.00           H  
HETATM  108  H35 UNL     1      -7.014   6.065  -1.870  1.00  0.00           H  
HETATM  109  H36 UNL     1      -9.535   5.631  -0.539  1.00  0.00           H  
HETATM  110  H37 UNL     1      -8.147   3.926  -0.082  1.00  0.00           H  
HETATM  111  H38 UNL     1      -6.866   3.911  -2.675  1.00  0.00           H  
HETATM  112  H39 UNL     1      -5.048  -0.800   0.689  1.00  0.00           H  
HETATM  113  H40 UNL     1      -6.636  -1.166   1.046  1.00  0.00           H  
HETATM  114  H41 UNL     1      -8.665  -0.243  -1.729  1.00  0.00           H  
HETATM  115  H42 UNL     1      -8.531  -2.617  -2.570  1.00  0.00           H  
HETATM  116  H43 UNL     1     -10.042  -2.954  -1.644  1.00  0.00           H  
HETATM  117  H44 UNL     1      -9.975  -1.646  -2.956  1.00  0.00           H  
HETATM  118  H45 UNL     1     -10.575   0.189  -0.537  1.00  0.00           H  
HETATM  119  H46 UNL     1     -11.909  -1.504  -0.529  1.00  0.00           H  
HETATM  120  H47 UNL     1     -10.135   0.221   1.755  1.00  0.00           H  
HETATM  121  H48 UNL     1      -9.908  -2.302   1.694  1.00  0.00           H  
HETATM  122  H49 UNL     1      -7.786   0.726   1.821  1.00  0.00           H  
HETATM  123  H50 UNL     1      -9.390   1.703   0.140  1.00  0.00           H  
HETATM  124  H51 UNL     1      -5.070  -1.975  -1.454  1.00  0.00           H  
HETATM  125  H52 UNL     1      -3.201  -0.846  -2.843  1.00  0.00           H  
HETATM  126  H53 UNL     1      -3.556  -1.987   0.500  1.00  0.00           H  
HETATM  127  H54 UNL     1      -3.325  -3.618   0.610  1.00  0.00           H  
HETATM  128  H55 UNL     1      -3.710  -6.804  -0.690  1.00  0.00           H  
HETATM  129  H56 UNL     1      -5.654  -4.739   0.509  1.00  0.00           H  
HETATM  130  H57 UNL     1      -5.890  -5.841  -0.858  1.00  0.00           H  
HETATM  131  H58 UNL     1      -6.229  -7.454   0.443  1.00  0.00           H  
HETATM  132  H59 UNL     1      -3.080  -7.019   1.496  1.00  0.00           H  
HETATM  133  H60 UNL     1      -4.605  -5.151   2.201  1.00  0.00           H  
HETATM  134  H61 UNL     1      -1.070  -6.451   0.625  1.00  0.00           H  
HETATM  135  H62 UNL     1      -1.309  -4.242   2.418  1.00  0.00           H  
HETATM  136  H63 UNL     1      -0.891  -3.563   0.646  1.00  0.00           H  
HETATM  137  H64 UNL     1      -0.918  -4.123  -1.800  1.00  0.00           H  
HETATM  138  H65 UNL     1       0.743   0.969  -1.665  1.00  0.00           H  
HETATM  139  H66 UNL     1      -0.050   1.764  -0.294  1.00  0.00           H  
HETATM  140  H67 UNL     1       1.723   1.615   1.155  1.00  0.00           H  
HETATM  141  H68 UNL     1       2.450   2.060  -0.417  1.00  0.00           H  
HETATM  142  H69 UNL     1       1.761  -0.495   1.984  1.00  0.00           H  
HETATM  143  H70 UNL     1       3.318  -1.464   1.773  1.00  0.00           H  
HETATM  144  H71 UNL     1       3.327   0.231   2.317  1.00  0.00           H  
HETATM  145  H72 UNL     1       4.111   0.629  -1.380  1.00  0.00           H  
HETATM  146  H73 UNL     1       4.501   1.649   1.469  1.00  0.00           H  
HETATM  147  H74 UNL     1       4.423   2.449  -0.090  1.00  0.00           H  
HETATM  148  H75 UNL     1       6.668   2.303   1.158  1.00  0.00           H  
HETATM  149  H76 UNL     1       6.565   2.085  -0.669  1.00  0.00           H  
HETATM  150  H77 UNL     1       5.693   0.165   2.190  1.00  0.00           H  
HETATM  151  H78 UNL     1       6.647  -1.373   1.762  1.00  0.00           H  
HETATM  152  H79 UNL     1       7.423   0.035   2.480  1.00  0.00           H  
HETATM  153  H80 UNL     1       8.833  -0.574   1.008  1.00  0.00           H  
HETATM  154  H81 UNL     1       9.788   1.579   1.085  1.00  0.00           H  
HETATM  155  H82 UNL     1       8.707   2.137  -1.741  1.00  0.00           H  
HETATM  156  H83 UNL     1      10.172   2.818  -1.028  1.00  0.00           H  
HETATM  157  H84 UNL     1       8.657   3.148  -0.185  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    7   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6    8   72
CONECT    6    7
CONECT    7   82   83
CONECT    8    9
CONECT    9   10   71   84
CONECT   10   11   85   86
CONECT   11   12   69   87
CONECT   12   13   66   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   64   93
CONECT   16   17   94   95
CONECT   17   18   62   96
CONECT   18   19
CONECT   19   20   49   97
CONECT   20   21
CONECT   21   22   35   98
CONECT   22   23   99  100
CONECT   23   24
CONECT   24   25   33  101
CONECT   25   26
CONECT   26   27   29  102
CONECT   27   28  103  104
CONECT   28  105
CONECT   29   30   31  106
CONECT   30  107
CONECT   31   32   33  108
CONECT   32  109
CONECT   33   34  110
CONECT   34  111
CONECT   35   36   47  112
CONECT   36   37
CONECT   37   38   45  113
CONECT   38   39
CONECT   39   40   41  114
CONECT   40  115  116  117
CONECT   41   42   43  118
CONECT   42  119
CONECT   43   44   45  120
CONECT   44  121
CONECT   45   46  122
CONECT   46  123
CONECT   47   48   49  124
CONECT   48  125
CONECT   49   50  126
CONECT   50   51
CONECT   51   52   60  127
CONECT   52   53
CONECT   53   54   56  128
CONECT   54   55  129  130
CONECT   55  131
CONECT   56   57   58  132
CONECT   57  133
CONECT   58   59   60  134
CONECT   59  135
CONECT   60   61  136
CONECT   61  137
CONECT   62   63  138  139
CONECT   63   64  140  141
CONECT   64   65   66
CONECT   65  142  143  144
CONECT   66   67  145
CONECT   67   68  146  147
CONECT   68   69  148  149
CONECT   69   70   71
CONECT   70  150  151  152
CONECT   71   72  153
CONECT   72   73  154
CONECT   73  155  156  157
END
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SMILES for HMDB0033847 (Parillin)

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1
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INCHI for HMDB0033847 (Parillin)

InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
SarsasaponinHMDB
SmilacinHMDB
Chemical FormulaC51H84O22
Average Molecular Weight1049.1995
Monoisotopic Molecular Weight1048.545424372
IUPAC Name2-[(4-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(4-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number19057-61-5
SMILES
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3
InChI KeyDLUTTXMPJCVUFR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point220 - 223 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.07 g/LALOGPS
logP-0.21ALOGPS
logP-0.7ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area335.06 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity247.53 m³·mol⁻¹ChemAxon
Polarizability113.53 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-344.97930932474
DeepCCS[M+Na]+319.01630932474
AllCCS[M+H]+299.232859911
AllCCS[M+H-H2O]+299.832859911
AllCCS[M+NH4]+298.732859911
AllCCS[M+Na]+298.532859911
AllCCS[M-H]-280.632859911
AllCCS[M+Na-2H]-287.032859911
AllCCS[M+HCOO]-293.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 10V, Positive-QTOFsplash10-014r-8103400492-9721022ff078c1487c0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 20V, Positive-QTOFsplash10-014r-2122400950-242c817d4baf21a08ee62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 40V, Positive-QTOFsplash10-00kr-6103400930-5ecaf87393b64e066a702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 10V, Negative-QTOFsplash10-016s-9300200142-68b234a2c3ca1eb971962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 20V, Negative-QTOFsplash10-016r-8901600252-b39cef2c853f7649fc762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 40V, Negative-QTOFsplash10-014i-8802900511-2a4900d75bda648e45a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 10V, Positive-QTOFsplash10-000b-9200000141-2844be709a8ad9b86a172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 20V, Positive-QTOFsplash10-0f6t-7503000934-e868c4353c5ad36444302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 40V, Positive-QTOFsplash10-0a6s-9600000123-37cac4bf20a35a8602e32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 10V, Negative-QTOFsplash10-0002-9100000001-0166d8d61f9cd722bd822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 20V, Negative-QTOFsplash10-052n-9200000025-5526248c7a11d65385b32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parillin 40V, Negative-QTOFsplash10-0596-9100002421-9170eb980bb5db0c82762021-09-24Wishart 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 IDFDB012025
KNApSAcK IDC00003584
Chemspider ID234992
KEGG Compound IDC08906
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound267359
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.