Hmdb loader

Showing metabocard for Tuberoside B (Allium tuberosum) (HMDB0035482)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:28:40 UTC
Update Date2022-03-07 02:54:31 UTC
HMDB IDHMDB0035482
Secondary Accession Numbers
  • HMDB35482
Metabolite Identification
Common NameTuberoside B (Allium tuberosum)
DescriptionTuberoside B (Allium tuberosum) belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Tuberoside B (Allium tuberosum).
Structure
Data?1563862726
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035482 (Tuberoside B (Allium tuberosum))


  Mrv0541 05061308292D          

 73 81  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0035482 (Tuberoside B (Allium tuberosum))

HMDB0035482
     RDKit          3D
Tuberoside B (Allium tuberosum)
157165  0  0  0  0  0  0  0  0999 V2000
    6.0014    2.8709    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    1.6350    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522    0.4862    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340    0.1891    1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -0.2800    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498    0.7310    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072    2.0197    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995    0.1074   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1688   -0.2861   -0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376   -0.8692   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3950   -2.1759   -0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8838   -2.4005    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -3.5309    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323   -4.6817    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5175   -1.2321    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6529   -0.6003    2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7065   -0.4904    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    0.2672   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -0.4844   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8207    1.9966    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    2.2600    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2178    1.1406    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    1.4924   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035482 (Tuberoside B (Allium tuberosum))


  Mrv0541 05061308292D          

 73 81  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035482

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H84O22/c1-19(18-65-46-40(61)39(60)36(57)31(16-52)70-46)7-10-28-20(2)33-30(68-28)14-26-24-9-8-23-13-29(27(54)15-51(23,6)25(24)11-12-50(26,33)5)69-49-45(73-48-42(63)38(59)35(56)22(4)67-48)43(64)44(32(17-53)71-49)72-47-41(62)37(58)34(55)21(3)66-47/h19,21-27,29-49,52-64H,7-18H2,1-6H3

> <INCHI_KEY>
ZGGKEHAJPIMSQR-UHFFFAOYSA-N

> <FORMULA>
C51H84O22

> <MOLECULAR_WEIGHT>
1049.1995

> <EXACT_MASS>
1048.545424372

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
113.11135161242595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-1.814376810333334

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18725507104163

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751489640717669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377298756638

> <JCHEM_POLAR_SURFACE_AREA>
346.0600000000001

> <JCHEM_REFRACTIVITY>
250.52420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035482 (Tuberoside B (Allium tuberosum))

HMDB0035482
     RDKit          3D
Tuberoside B (Allium tuberosum)
157165  0  0  0  0  0  0  0  0999 V2000
    6.0014    2.8709    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    1.6350    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522    0.4862    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340    0.1891    1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -0.2800    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498    0.7310    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072    2.0197    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995    0.1074   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1688   -0.2861   -0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376   -0.8692   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3950   -2.1759   -0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8838   -2.4005    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -3.5309    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323   -4.6817    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5175   -1.2321    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6529   -0.6003    2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -0.2430    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1788    0.9939    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4474   -0.1049   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2414   -1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -0.4904    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    0.2672   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -0.4844   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -0.1288   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.2444   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.0432   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    0.2202   -2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -0.3595   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -0.3606   -1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361   -1.0587   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708   -0.3754   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747   -0.9141   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011   -0.1293   -2.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886    1.2074   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6972    2.0494   -2.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282    1.8547   -3.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2532    1.3064   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1748    2.3128   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1366    3.3088    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3620    3.2993    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3792    3.0120    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6197    2.6298    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6503    4.2146   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2602    5.2470    0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3948    4.7480   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1499    4.2457   -2.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1802    4.6462   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2202    5.6267    0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657   -0.0469   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9239   -0.4048   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8001   -1.1008    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2289   -2.3827    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0634   -3.2042    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2770   -3.7360    1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8755   -4.6592    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4475   -4.0331   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0529   -5.8688    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7073   -7.0088    0.8243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7314   -5.6788    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8784   -5.7672    2.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   -4.3429    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960   -4.3990   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -1.4223    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -2.6626    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.3576    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    0.4099   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132    1.7727   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.5427    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.9966    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    2.2600    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    1.1391    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    1.1406    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    1.4924   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111    3.3192    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    2.6645    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    3.6503    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -0.5950    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311    1.0818    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605   -1.1903    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255   -0.5745    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145    1.0162   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3878    2.0215    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6015    2.1116    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461    2.9199    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    0.8751   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6074   -0.7813   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7812   -0.8685   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0883   -2.8040    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6942   -3.1963   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4082   -3.6713    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4852   -5.4704    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3380   -1.6514    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6447    0.3518    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   -0.5301    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6265    1.6822    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0654   -0.5313   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5416    1.5055   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593    0.4939   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -0.1193   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -1.5845   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -0.9365    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.3306   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    0.8997   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -0.8651   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    1.2372   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.4394   -3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -1.3814   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.6760   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.9001   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -2.0200   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640   -1.8723   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    1.4549   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6534    3.1454   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    1.8559   -3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338    0.9294   -4.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846    1.5655    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3617    3.3692    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0975    2.1796   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1112    3.5032    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3477    2.1210    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3914    1.8926    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3163    3.9306   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0529    5.1899    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5473    5.8543   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5347    4.8661   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    4.7837   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6987    5.3026    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2962    0.1029    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7139   -0.7312   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915   -0.9413    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -2.7386    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7899   -5.0389    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1151   -3.1904   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6603   -3.6391   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0090   -4.7733   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8232   -5.9472   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6889   -6.9588    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511   -6.4623    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050   -6.6630    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320   -4.2570    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2538   -4.8297   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -1.6296    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -3.0822    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.3315    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.8014    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    2.2400   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    2.3725    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.6044    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.1178    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    2.4052    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    2.5700   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    2.6085   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    3.1315    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    2.1131    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    1.0558    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.2687    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    2.3825   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
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 73157  1  0
M  END
Download

PDB for HMDB0035482 (Tuberoside B (Allium tuberosum))

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      15.982   2.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.470   3.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.078   8.554   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.097  -2.051   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.219   2.786   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.483   2.350   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.010   0.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.158  -1.712   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.689  -1.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.973   1.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.013   2.520   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.544   2.689   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.715  -0.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.988  -0.986   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.952   2.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.194  -5.453   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.315   5.733   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.551  -0.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.514   0.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.318   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.609   8.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.434  -2.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.246  -0.471   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.307  -0.132   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.395   1.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.838   0.038   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.421   2.011   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.468   1.050   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.197   0.600   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.317  -0.209   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.662  -3.986   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.933   4.323   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.989   1.296   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.521   9.625   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.052  -3.631   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.166  -3.658   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.052   9.455   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.583  -3.800   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.634  -2.190   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.597  -1.052   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.670   8.045   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.495  -2.560   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.083   2.743   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.464   4.153   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.171   1.502   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.092  -1.380   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.758   6.804   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.877  -1.149   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.640   1.672   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.456   1.448   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.864   0.940   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      20.231  -6.592   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.785   5.903   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.491   3.252   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.903  11.035   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.140  -4.871   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      22.203  -4.796   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.964  10.696   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.201  -5.211   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      23.138  -1.862   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      21.065   0.416   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.201   7.875   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.026  -2.729   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.613   2.573   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      18.056  -0.242   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -3.227   6.974   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -2.346  -0.980   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.850  -0.361   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.728   0.431   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.625  -2.848   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -2.021   3.082   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -5.376   5.394   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -4.789   0.092   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   50                                                            
CONECT    6   51                                                            
CONECT    7   10   19                                                       
CONECT    8    9   23                                                       
CONECT    9    8   24                                                       
CONECT   10    7   28                                                       
CONECT   11   12   25                                                       
CONECT   12   11   50                                                       
CONECT   13   23   29                                                       
CONECT   14   26   30                                                       
CONECT   15   27   51                                                       
CONECT   16   31   52                                                       
CONECT   17   32   53                                                       
CONECT   18   19   65                                                       
CONECT   19    1    7   18                                                  
CONECT   20    2   28   33                                                  
CONECT   21    3   34   66                                                  
CONECT   22    4   35   67                                                  
CONECT   23    8   13   51                                                  
CONECT   24    9   25   26                                                  
CONECT   25   11   24   51                                                  
CONECT   26   14   24   50                                                  
CONECT   27   15   29   54                                                  
CONECT   28   10   20   68                                                  
CONECT   29   13   27   69                                                  
CONECT   30   14   33   68                                                  
CONECT   31   16   36   70                                                  
CONECT   32   17   44   71                                                  
CONECT   33   20   30   50                                                  
CONECT   34   21   37   55                                                  
CONECT   35   22   38   56                                                  
CONECT   36   31   39   57                                                  
CONECT   37   34   41   58                                                  
CONECT   38   35   42   59                                                  
CONECT   39   36   40   60                                                  
CONECT   40   39   46   61                                                  
CONECT   41   37   47   62                                                  
CONECT   42   38   48   63                                                  
CONECT   43   44   45   64                                                  
CONECT   44   32   43   72                                                  
CONECT   45   43   49   73                                                  
CONECT   46   40   65   70                                                  
CONECT   47   41   66   72                                                  
CONECT   48   42   67   73                                                  
CONECT   49   45   69   71                                                  
CONECT   50    5   12   26   33                                             
CONECT   51    6   15   23   25                                             
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   27                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   41                                                            
CONECT   63   42                                                            
CONECT   64   43                                                            
CONECT   65   18   46                                                       
CONECT   66   21   47                                                       
CONECT   67   22   48                                                       
CONECT   68   28   30                                                       
CONECT   69   29   49                                                       
CONECT   70   31   46                                                       
CONECT   71   32   49                                                       
CONECT   72   44   47                                                       
CONECT   73   45   48                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  162    0
END
Download

3D PDB for HMDB0035482 (Tuberoside B (Allium tuberosum))

COMPND    HMDB0035482
HETATM    1  C1  UNL     1       6.001   2.871   1.660  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.633   1.635   0.889  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.252   0.486   0.991  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.434   0.189   1.887  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.592  -0.280   1.067  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.050   0.731   0.048  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.507   2.020   0.678  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.100   0.107  -0.841  1.00  0.00           C  
HETATM    9  O1  UNL     1      11.169  -0.286  -0.077  1.00  0.00           O  
HETATM   10  C9  UNL     1      12.138  -0.869  -0.855  1.00  0.00           C  
HETATM   11  O2  UNL     1      12.395  -2.176  -0.522  1.00  0.00           O  
HETATM   12  C10 UNL     1      12.884  -2.401   0.736  1.00  0.00           C  
HETATM   13  C11 UNL     1      13.915  -3.531   0.599  1.00  0.00           C  
HETATM   14  O3  UNL     1      13.332  -4.682   0.102  1.00  0.00           O  
HETATM   15  C12 UNL     1      13.518  -1.232   1.414  1.00  0.00           C  
HETATM   16  O4  UNL     1      12.653  -0.600   2.331  1.00  0.00           O  
HETATM   17  C13 UNL     1      14.146  -0.243   0.491  1.00  0.00           C  
HETATM   18  O5  UNL     1      14.179   0.994   1.176  1.00  0.00           O  
HETATM   19  C14 UNL     1      13.447  -0.105  -0.831  1.00  0.00           C  
HETATM   20  O6  UNL     1      13.270   1.241  -1.115  1.00  0.00           O  
HETATM   21  O7  UNL     1       5.707  -0.490   0.165  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.016   0.267  -0.839  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.760  -0.484  -1.192  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.780  -0.129  -0.115  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.349  -0.244  -0.567  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.211   0.043  -2.022  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.235   0.220  -2.441  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.125  -0.359  -1.359  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.559  -0.361  -1.877  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.436  -1.059  -0.858  1.00  0.00           C  
HETATM   31  O8  UNL     1      -4.571  -0.375  -0.570  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.775  -0.914  -0.980  1.00  0.00           C  
HETATM   33  O9  UNL     1      -6.301  -0.129  -2.046  1.00  0.00           O  
HETATM   34  C25 UNL     1      -6.389   1.207  -1.633  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.697   2.049  -2.804  1.00  0.00           C  
HETATM   36  O10 UNL     1      -5.628   1.855  -3.719  1.00  0.00           O  
HETATM   37  C27 UNL     1      -7.253   1.306  -0.433  1.00  0.00           C  
HETATM   38  O11 UNL     1      -8.175   2.313  -0.439  1.00  0.00           O  
HETATM   39  C28 UNL     1      -8.137   3.309   0.432  1.00  0.00           C  
HETATM   40  O12 UNL     1      -9.362   3.299   1.157  1.00  0.00           O  
HETATM   41  C29 UNL     1     -10.379   3.012   0.246  1.00  0.00           C  
HETATM   42  C30 UNL     1     -11.620   2.630   0.984  1.00  0.00           C  
HETATM   43  C31 UNL     1     -10.650   4.215  -0.608  1.00  0.00           C  
HETATM   44  O13 UNL     1     -11.260   5.247   0.124  1.00  0.00           O  
HETATM   45  C32 UNL     1      -9.395   4.748  -1.208  1.00  0.00           C  
HETATM   46  O14 UNL     1      -9.150   4.246  -2.485  1.00  0.00           O  
HETATM   47  C33 UNL     1      -8.180   4.646  -0.309  1.00  0.00           C  
HETATM   48  O15 UNL     1      -8.220   5.627   0.687  1.00  0.00           O  
HETATM   49  C34 UNL     1      -7.866  -0.047  -0.056  1.00  0.00           C  
HETATM   50  O16 UNL     1      -8.924  -0.405  -0.844  1.00  0.00           O  
HETATM   51  C35 UNL     1      -6.800  -1.101   0.092  1.00  0.00           C  
HETATM   52  O17 UNL     1      -7.229  -2.383   0.057  1.00  0.00           O  
HETATM   53  C36 UNL     1      -7.063  -3.204   1.102  1.00  0.00           C  
HETATM   54  O18 UNL     1      -8.277  -3.736   1.490  1.00  0.00           O  
HETATM   55  C37 UNL     1      -8.875  -4.659   0.703  1.00  0.00           C  
HETATM   56  C38 UNL     1      -9.447  -4.033  -0.548  1.00  0.00           C  
HETATM   57  C39 UNL     1      -8.053  -5.869   0.407  1.00  0.00           C  
HETATM   58  O19 UNL     1      -8.707  -7.009   0.824  1.00  0.00           O  
HETATM   59  C40 UNL     1      -6.731  -5.679   1.153  1.00  0.00           C  
HETATM   60  O20 UNL     1      -6.878  -5.767   2.514  1.00  0.00           O  
HETATM   61  C41 UNL     1      -6.161  -4.343   0.708  1.00  0.00           C  
HETATM   62  O21 UNL     1      -6.096  -4.399  -0.679  1.00  0.00           O  
HETATM   63  C42 UNL     1      -2.711  -1.422   0.408  1.00  0.00           C  
HETATM   64  O22 UNL     1      -2.059  -2.663   0.286  1.00  0.00           O  
HETATM   65  C43 UNL     1      -1.826  -0.358   0.962  1.00  0.00           C  
HETATM   66  C44 UNL     1      -1.022   0.410  -0.061  1.00  0.00           C  
HETATM   67  C45 UNL     1      -1.713   1.773  -0.188  1.00  0.00           C  
HETATM   68  C46 UNL     1       0.412   0.543   0.315  1.00  0.00           C  
HETATM   69  C47 UNL     1       0.821   1.997   0.339  1.00  0.00           C  
HETATM   70  C48 UNL     1       2.255   2.260   0.088  1.00  0.00           C  
HETATM   71  C49 UNL     1       3.211   1.139   0.457  1.00  0.00           C  
HETATM   72  C50 UNL     1       3.218   1.141   1.990  1.00  0.00           C  
HETATM   73  C51 UNL     1       4.547   1.492  -0.095  1.00  0.00           C  
HETATM   74  H1  UNL     1       6.911   3.319   1.229  1.00  0.00           H  
HETATM   75  H2  UNL     1       6.206   2.665   2.720  1.00  0.00           H  
HETATM   76  H3  UNL     1       5.197   3.650   1.530  1.00  0.00           H  
HETATM   77  H4  UNL     1       7.169  -0.595   2.620  1.00  0.00           H  
HETATM   78  H5  UNL     1       7.731   1.082   2.453  1.00  0.00           H  
HETATM   79  H6  UNL     1       8.261  -1.190   0.505  1.00  0.00           H  
HETATM   80  H7  UNL     1       9.426  -0.575   1.706  1.00  0.00           H  
HETATM   81  H8  UNL     1       8.215   1.016  -0.644  1.00  0.00           H  
HETATM   82  H9  UNL     1       9.388   2.022   1.763  1.00  0.00           H  
HETATM   83  H10 UNL     1      10.601   2.112   0.413  1.00  0.00           H  
HETATM   84  H11 UNL     1       9.046   2.920   0.218  1.00  0.00           H  
HETATM   85  H12 UNL     1      10.371   0.875  -1.603  1.00  0.00           H  
HETATM   86  H13 UNL     1       9.607  -0.781  -1.318  1.00  0.00           H  
HETATM   87  H14 UNL     1      11.781  -0.868  -1.918  1.00  0.00           H  
HETATM   88  H15 UNL     1      12.088  -2.804   1.428  1.00  0.00           H  
HETATM   89  H16 UNL     1      14.694  -3.196  -0.128  1.00  0.00           H  
HETATM   90  H17 UNL     1      14.408  -3.671   1.566  1.00  0.00           H  
HETATM   91  H18 UNL     1      13.485  -5.470   0.666  1.00  0.00           H  
HETATM   92  H19 UNL     1      14.338  -1.651   2.069  1.00  0.00           H  
HETATM   93  H20 UNL     1      12.645   0.352   2.143  1.00  0.00           H  
HETATM   94  H21 UNL     1      15.206  -0.530   0.326  1.00  0.00           H  
HETATM   95  H22 UNL     1      14.627   1.682   0.597  1.00  0.00           H  
HETATM   96  H23 UNL     1      14.065  -0.531  -1.651  1.00  0.00           H  
HETATM   97  H24 UNL     1      13.542   1.506  -2.023  1.00  0.00           H  
HETATM   98  H25 UNL     1       5.659   0.494  -1.689  1.00  0.00           H  
HETATM   99  H26 UNL     1       3.479  -0.119  -2.204  1.00  0.00           H  
HETATM  100  H27 UNL     1       3.912  -1.584  -1.188  1.00  0.00           H  
HETATM  101  H28 UNL     1       2.939  -0.936   0.687  1.00  0.00           H  
HETATM  102  H29 UNL     1       1.071  -1.331  -0.430  1.00  0.00           H  
HETATM  103  H30 UNL     1       1.751   0.900  -2.415  1.00  0.00           H  
HETATM  104  H31 UNL     1       1.629  -0.865  -2.554  1.00  0.00           H  
HETATM  105  H32 UNL     1      -0.512   1.237  -2.711  1.00  0.00           H  
HETATM  106  H33 UNL     1      -0.424  -0.439  -3.340  1.00  0.00           H  
HETATM  107  H34 UNL     1      -0.785  -1.381  -1.181  1.00  0.00           H  
HETATM  108  H35 UNL     1      -2.832   0.676  -2.068  1.00  0.00           H  
HETATM  109  H36 UNL     1      -2.523  -0.900  -2.842  1.00  0.00           H  
HETATM  110  H37 UNL     1      -3.745  -2.020  -1.360  1.00  0.00           H  
HETATM  111  H38 UNL     1      -5.564  -1.872  -1.464  1.00  0.00           H  
HETATM  112  H39 UNL     1      -5.337   1.455  -1.328  1.00  0.00           H  
HETATM  113  H40 UNL     1      -6.653   3.145  -2.596  1.00  0.00           H  
HETATM  114  H41 UNL     1      -7.602   1.856  -3.364  1.00  0.00           H  
HETATM  115  H42 UNL     1      -5.634   0.929  -4.067  1.00  0.00           H  
HETATM  116  H43 UNL     1      -6.585   1.565   0.415  1.00  0.00           H  
HETATM  117  H44 UNL     1      -7.362   3.369   1.183  1.00  0.00           H  
HETATM  118  H45 UNL     1     -10.097   2.180  -0.435  1.00  0.00           H  
HETATM  119  H46 UNL     1     -12.111   3.503   1.482  1.00  0.00           H  
HETATM  120  H47 UNL     1     -12.348   2.121   0.293  1.00  0.00           H  
HETATM  121  H48 UNL     1     -11.391   1.893   1.792  1.00  0.00           H  
HETATM  122  H49 UNL     1     -11.316   3.931  -1.468  1.00  0.00           H  
HETATM  123  H50 UNL     1     -11.053   5.190   1.071  1.00  0.00           H  
HETATM  124  H51 UNL     1      -9.547   5.854  -1.365  1.00  0.00           H  
HETATM  125  H52 UNL     1      -8.535   4.866  -2.936  1.00  0.00           H  
HETATM  126  H53 UNL     1      -7.294   4.784  -0.946  1.00  0.00           H  
HETATM  127  H54 UNL     1      -8.699   5.303   1.508  1.00  0.00           H  
HETATM  128  H55 UNL     1      -8.296   0.103   0.974  1.00  0.00           H  
HETATM  129  H56 UNL     1      -9.714  -0.731  -0.341  1.00  0.00           H  
HETATM  130  H57 UNL     1      -6.292  -0.941   1.072  1.00  0.00           H  
HETATM  131  H58 UNL     1      -6.531  -2.739   1.980  1.00  0.00           H  
HETATM  132  H59 UNL     1      -9.790  -5.039   1.260  1.00  0.00           H  
HETATM  133  H60 UNL     1     -10.115  -3.190  -0.272  1.00  0.00           H  
HETATM  134  H61 UNL     1      -8.660  -3.639  -1.201  1.00  0.00           H  
HETATM  135  H62 UNL     1     -10.009  -4.773  -1.161  1.00  0.00           H  
HETATM  136  H63 UNL     1      -7.823  -5.947  -0.678  1.00  0.00           H  
HETATM  137  H64 UNL     1      -9.689  -6.959   0.714  1.00  0.00           H  
HETATM  138  H65 UNL     1      -6.051  -6.462   0.805  1.00  0.00           H  
HETATM  139  H66 UNL     1      -7.005  -6.663   2.859  1.00  0.00           H  
HETATM  140  H67 UNL     1      -5.132  -4.257   1.116  1.00  0.00           H  
HETATM  141  H68 UNL     1      -5.254  -4.830  -0.985  1.00  0.00           H  
HETATM  142  H69 UNL     1      -3.496  -1.630   1.197  1.00  0.00           H  
HETATM  143  H70 UNL     1      -1.903  -3.082   1.163  1.00  0.00           H  
HETATM  144  H71 UNL     1      -2.478   0.331   1.578  1.00  0.00           H  
HETATM  145  H72 UNL     1      -1.133  -0.801   1.686  1.00  0.00           H  
HETATM  146  H73 UNL     1      -1.577   2.240  -1.166  1.00  0.00           H  
HETATM  147  H74 UNL     1      -1.400   2.372   0.689  1.00  0.00           H  
HETATM  148  H75 UNL     1      -2.817   1.604   0.006  1.00  0.00           H  
HETATM  149  H76 UNL     1       0.531   0.118   1.336  1.00  0.00           H  
HETATM  150  H77 UNL     1       0.536   2.405   1.329  1.00  0.00           H  
HETATM  151  H78 UNL     1       0.237   2.570  -0.421  1.00  0.00           H  
HETATM  152  H79 UNL     1       2.472   2.609  -0.939  1.00  0.00           H  
HETATM  153  H80 UNL     1       2.603   3.131   0.733  1.00  0.00           H  
HETATM  154  H81 UNL     1       2.864   2.113   2.391  1.00  0.00           H  
HETATM  155  H82 UNL     1       4.278   1.056   2.292  1.00  0.00           H  
HETATM  156  H83 UNL     1       2.681   0.269   2.387  1.00  0.00           H  
HETATM  157  H84 UNL     1       4.499   2.383  -0.783  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    3   73
CONECT    3    4   21
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7    8   81
CONECT    7   82   83   84
CONECT    8    9   85   86
CONECT    9   10
CONECT   10   11   19   87
CONECT   11   12
CONECT   12   13   15   88
CONECT   13   14   89   90
CONECT   14   91
CONECT   15   16   17   92
CONECT   16   93
CONECT   17   18   19   94
CONECT   18   95
CONECT   19   20   96
CONECT   20   97
CONECT   21   22
CONECT   22   23   73   98
CONECT   23   24   99  100
CONECT   24   25   71  101
CONECT   25   26   68  102
CONECT   26   27  103  104
CONECT   27   28  105  106
CONECT   28   29   66  107
CONECT   29   30  108  109
CONECT   30   31   63  110
CONECT   31   32
CONECT   32   33   51  111
CONECT   33   34
CONECT   34   35   37  112
CONECT   35   36  113  114
CONECT   36  115
CONECT   37   38   49  116
CONECT   38   39
CONECT   39   40   47  117
CONECT   40   41
CONECT   41   42   43  118
CONECT   42  119  120  121
CONECT   43   44   45  122
CONECT   44  123
CONECT   45   46   47  124
CONECT   46  125
CONECT   47   48  126
CONECT   48  127
CONECT   49   50   51  128
CONECT   50  129
CONECT   51   52  130
CONECT   52   53
CONECT   53   54   61  131
CONECT   54   55
CONECT   55   56   57  132
CONECT   56  133  134  135
CONECT   57   58   59  136
CONECT   58  137
CONECT   59   60   61  138
CONECT   60  139
CONECT   61   62  140
CONECT   62  141
CONECT   63   64   65  142
CONECT   64  143
CONECT   65   66  144  145
CONECT   66   67   68
CONECT   67  146  147  148
CONECT   68   69  149
CONECT   69   70  150  151
CONECT   70   71  152  153
CONECT   71   72   73
CONECT   72  154  155  156
CONECT   73  157
END
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SMILES for HMDB0035482 (Tuberoside B (Allium tuberosum))

CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0035482 (Tuberoside B (Allium tuberosum))

InChI=1S/C51H84O22/c1-19(18-65-46-40(61)39(60)36(57)31(16-52)70-46)7-10-28-20(2)33-30(68-28)14-26-24-9-8-23-13-29(27(54)15-51(23,6)25(24)11-12-50(26,33)5)69-49-45(73-48-42(63)38(59)35(56)22(4)67-48)43(64)44(32(17-53)71-49)72-47-41(62)37(58)34(55)21(3)66-47/h19,21-27,29-49,52-64H,7-18H2,1-6H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC51H84O22
Average Molecular Weight1049.1995
Monoisotopic Molecular Weight1048.545424372
IUPAC Name2-[(4-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(4-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number259810-67-8
SMILES
CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H84O22/c1-19(18-65-46-40(61)39(60)36(57)31(16-52)70-46)7-10-28-20(2)33-30(68-28)14-26-24-9-8-23-13-29(27(54)15-51(23,6)25(24)11-12-50(26,33)5)69-49-45(73-48-42(63)38(59)35(56)22(4)67-48)43(64)44(32(17-53)71-49)72-47-41(62)37(58)34(55)21(3)66-47/h19,21-27,29-49,52-64H,7-18H2,1-6H3
InChI KeyZGGKEHAJPIMSQR-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
  • Diterpene glycoside
  • Furostane-skeleton
  • Oligosaccharide
  • Diterpenoid
  • 2-hydroxysteroid
  • Hydroxysteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Dihydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.09 g/LALOGPS
logP-0.69ALOGPS
logP-1.8ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area346.06 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity250.52 m³·mol⁻¹ChemAxon
Polarizability113.11 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-336.61930932474
DeepCCS[M+Na]+310.39530932474
AllCCS[M+H]+303.032859911
AllCCS[M+H-H2O]+303.632859911
AllCCS[M+NH4]+302.432859911
AllCCS[M+Na]+302.232859911
AllCCS[M-H]-281.232859911
AllCCS[M+Na-2H]-287.532859911
AllCCS[M+HCOO]-294.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.94 minutes32390414
Predicted by Siyang on May 30, 202215.3269 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.44 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid322.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3439.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid155.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid179.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid205.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid180.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid469.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid596.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)665.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1058.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid592.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1589.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid395.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid407.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate333.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA401.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water162.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 10V, Positive-QTOFsplash10-001a-5100160593-a544b3805d9e7fdc19292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 20V, Positive-QTOFsplash10-052s-0101361951-bb3331f5f03b7b237d922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 40V, Positive-QTOFsplash10-0a4s-2211260930-7dbc0696e0f3ea56b0de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 10V, Negative-QTOFsplash10-004j-9400140263-904933accc6dab3d6fae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 20V, Negative-QTOFsplash10-03fu-5900050232-4acb3b083b0e253cf7052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 40V, Negative-QTOFsplash10-03dl-4900150300-820320f707f0f52c5e0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 10V, Positive-QTOFsplash10-002b-8900011141-affd00e46d0613981c4b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 20V, Positive-QTOFsplash10-002e-5701010922-b12036a1270db9cbcf162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 40V, Positive-QTOFsplash10-0a6s-9420100022-090f6569322775b267fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 10V, Negative-QTOFsplash10-0002-9200000012-d8f2d31be92d67b619582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 20V, Negative-QTOFsplash10-06re-9400000024-db9f83abd639355ac1d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside B (Allium tuberosum) 40V, Negative-QTOFsplash10-000l-9200000821-c099fcb5367fce386e3f2021-09-22Wishart 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 IDFDB014168
KNApSAcK IDC00040571
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751778
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. (). Sang S, Lao A, Wang H, Chen Z. Furostanol saponins from Allium tuberosum. Phytochemistry 1999 Dec;52(8):1611-1615. [Isolation]. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.