Hmdb loader

Showing metabocard for Jujuboside B (HMDB0035745)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:45:44 UTC
Update Date2022-03-07 02:54:37 UTC
HMDB IDHMDB0035745
Secondary Accession Numbers
  • HMDB35745
Metabolite Identification
Common NameJujuboside B
DescriptionJujuboside B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Jujuboside B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862765
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035745 (Jujuboside B)


  Mrv0541 02241208482D          

 73 82  0  0  0  0            999 V2000
   -0.7470    2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    3.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    3.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    2.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    2.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    3.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    4.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    4.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6382    2.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 69 70  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035745 (Jujuboside B)

HMDB0035745
     RDKit          3D
Jujuboside B
157166  0  0  0  0  0  0  0  0999 V2000
    8.1866   -3.0264   -4.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176   -1.9746   -4.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -1.8308   -5.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166   -1.1751   -3.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816   -1.2607   -2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281   -2.2858   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8570   -2.4092   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714   -3.4589    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -2.8074   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762   -1.0683    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -0.9486    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.5271    2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -0.8072    3.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -0.0176    2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.2568    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.6866    3.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -0.2373    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.0510    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    1.5274    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    1.6785    1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    2.4680    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    3.6152    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    3.3927    1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    1.9768    2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0936    1.7976   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    2.8233   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2751    3.8187   -2.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    5.0116   -2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    6.1329   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    5.3205   -3.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124    5.8511   -2.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    4.0055   -3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8693    4.0651   -4.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    2.8518   -2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502    1.6937   -3.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    2.0200    2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.6538    3.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    3.5590    2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.6753    2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    2.5930    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    2.1293    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    1.1319    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    1.8814    2.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    0.5740    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491    1.2140    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    1.1326    0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484    0.0882   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    0.7029   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535   -0.0585   -1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -3.3058   -3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947   -2.7480   -5.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693   -3.9353   -4.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597   -2.6302   -5.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7129   -0.8412   -5.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188   -1.9284   -6.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1021   -0.4282   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035745 (Jujuboside B)


  Mrv0541 02241208482D          

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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 35  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 41 64  1  0  0  0  0
 42 44  1  0  0  0  0
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 45 46  1  0  0  0  0
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 58 59  1  0  0  0  0
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 66 67  1  0  0  0  0
 66 73  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  1  0  0  0  0
 68 71  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035745

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3

> <INCHI_KEY>
OAVAUZCEOWCYCC-UHFFFAOYSA-N

> <FORMULA>
C52H84O21

> <MOLECULAR_WEIGHT>
1045.2108

> <EXACT_MASS>
1044.55050975

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
110.74333570166928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.14559516833333383

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.333687162841308

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.86623330852937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5337460769970033

> <JCHEM_POLAR_SURFACE_AREA>
314.83

> <JCHEM_REFRACTIVITY>
250.99590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035745 (Jujuboside B)

HMDB0035745
     RDKit          3D
Jujuboside B
157166  0  0  0  0  0  0  0  0999 V2000
    8.1866   -3.0264   -4.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176   -1.9746   -4.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -1.8308   -5.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166   -1.1751   -3.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816   -1.2607   -2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281   -2.2858   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8570   -2.4092   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714   -3.4589    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -2.8074   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762   -1.0683    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -0.9486    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.5271    2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -0.8072    3.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -0.0176    2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.2568    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.6866    3.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -0.2373    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.0510    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    1.5274    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    1.6785    1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    2.4680    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    3.6152    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    3.3927    1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    1.9768    2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176    1.9523    2.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339    1.1148    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962    0.6558    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -0.7163    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622   -1.1566    1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3861   -0.8627    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1528   -1.6129    2.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5205   -1.3702    2.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9555   -1.2804    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1924   -0.6780    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569   -0.7536   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9197    0.6099   -0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -1.3686   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845   -2.7035   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167   -3.6132   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -4.4567   -0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -5.6265   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -6.4487   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2788   -6.3690   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708   -5.6833   -2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1909   -6.3112   -2.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173   -4.3026   -1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7253   -3.5389   -3.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    1.7976   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    2.8233   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    2.7376   -2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    3.8187   -2.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    5.0116   -2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    6.1329   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    5.3205   -3.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124    5.8511   -2.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    4.0055   -3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8693    4.0651   -4.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    2.8518   -2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502    1.6937   -3.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    2.0200    2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.6538    3.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    3.5590    2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.6753    2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    2.5930    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    2.1293    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    1.1319    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    1.8814    2.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    0.5740    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491    1.2140    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    1.1326    0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484    0.0882   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    0.7029   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535   -0.0585   -1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -3.3058   -3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947   -2.7480   -5.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693   -3.9353   -4.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597   -2.6302   -5.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7129   -0.8412   -5.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188   -1.9284   -6.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1021   -0.4282   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -1.5707   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845   -3.2697   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8134   -1.8615   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731   -3.3597    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4740   -3.3624    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904   -4.4399    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -3.5504   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280   -1.0557    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -1.4059    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -1.5148    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849   -2.6206    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -1.5658    3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171   -0.1483    3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -0.6753    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -0.4910    4.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -0.7008    3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -1.7170    2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -1.3429    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.1455    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -0.5508    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -0.2202    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    2.0905    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    2.8011   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232    4.0134    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    3.8489    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    1.5137    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    2.5013    3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    0.1798    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -1.1516    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6237    0.2291    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9856   -2.7090    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593   -1.3254    3.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8391   -1.0781    3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166   -2.3684    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8854   -1.3931   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822   -1.1103   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005    0.9610   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -1.2730   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967   -3.0784   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -6.1910   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -5.4946   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -7.4655   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -7.2387    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093   -5.6741   -3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9552   -6.3243   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360   -4.3760   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7004   -3.5907   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    1.1329   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.8427   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    4.7794   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    6.9350   -2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    6.5118   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    5.7013   -2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030    6.0551   -3.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    6.4441   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154    3.8327   -4.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4227    4.7055   -3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    2.9994   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850    1.7738   -4.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    0.9042    3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    2.5346    4.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    1.3833    4.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    4.0262    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    3.9495    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    3.8409    2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    1.8495    3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    3.5625    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    2.8792    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    1.7545   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    2.9998    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.8939    3.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    1.4470    3.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    2.9619    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2788    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619    0.6819    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    0.0672   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    1.7390   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 67153  1  0
 69154  1  0
 69155  1  0
 72156  1  0
 72157  1  0
M  END
Download

PDB for HMDB0035745 (Jujuboside B)

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      -1.394   3.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.394   2.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.062   1.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.269   2.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.269   3.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.062   4.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.599   1.463   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.932   2.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.932   3.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.599   4.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.254   4.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.254   6.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.932   6.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.599   6.072   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.710   4.072   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.596   5.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.710   6.535   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.099   5.461   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.718   6.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.829   8.063   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.327   7.903   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.730   1.463   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.832   0.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.706   0.127   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.269   5.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.932   5.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.327   9.444   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.840   8.304   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.053   7.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.391   6.830   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.729   7.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.391   5.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.025   3.201   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.997   3.823   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.068   0.692   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.398   1.463   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.741   0.692   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.741  -0.854   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.398  -1.637   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.068  -0.854   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.730  -1.619   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.398  -3.178   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.079  -1.619   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.487  -4.267   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.979  -3.877   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.065  -4.976   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.660  -6.468   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.165  -6.863   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.076  -5.767   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.762  -8.350   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.387  -2.390   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.555  -4.583   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.746  -7.562   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.848  -9.444   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.723  -1.619   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.723  -0.078   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.058   0.692   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.394  -0.078   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -12.394  -1.619   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -11.058  -2.390   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -8.387   0.692   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -11.058   2.233   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -13.729   0.692   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.332  -3.109   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.408  -4.215   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -2.989  -5.700   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.497  -6.080   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.424  -4.978   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.842  -3.499   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       0.236  -2.400   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       1.071  -5.356   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -1.079  -7.564   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -4.065  -6.804   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   25                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   33                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18   34                                             
CONECT   17   12   16   21                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   17   20   27   28                                             
CONECT   22    2   35                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    5                                                            
CONECT   26    9                                                            
CONECT   27   21                                                            
CONECT   28   21                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   11   34                                                       
CONECT   34   16   33                                                       
CONECT   35   22   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   64                                                       
CONECT   42   39   44                                                       
CONECT   43   38                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   49   50                                                  
CONECT   49   44   48                                                       
CONECT   50   48   54                                                       
CONECT   51   45   55                                                       
CONECT   52   46                                                            
CONECT   53   47                                                            
CONECT   54   50                                                            
CONECT   55   51   56   60                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   55   59                                                       
CONECT   61   56                                                            
CONECT   62   57                                                            
CONECT   63   58                                                            
CONECT   64   41   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   73                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   64   68   70                                                  
CONECT   70   69                                                            
CONECT   71   68                                                            
CONECT   72   67                                                            
CONECT   73   66                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  164    0
END
Download

3D PDB for HMDB0035745 (Jujuboside B)

COMPND    HMDB0035745
HETATM    1  C1  UNL     1       8.187  -3.026  -4.447  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.218  -1.975  -4.315  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.186  -1.831  -5.444  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.317  -1.175  -3.262  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.382  -1.261  -2.087  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.928  -2.286  -1.110  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.857  -2.409  -0.022  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.371  -3.459   0.939  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.676  -2.807  -0.640  1.00  0.00           O  
HETATM   10  C9  UNL     1       7.676  -1.068   0.659  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.247  -0.949   1.151  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.937  -1.527   2.449  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.744  -0.807   3.103  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.011  -0.018   2.069  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.579   0.257   2.240  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.092  -0.687   3.356  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.766  -0.237   1.031  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.316   0.051   1.110  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.034   1.527   1.267  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.337   1.678   1.444  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.881   2.468   0.440  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.384   3.615   1.039  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.454   3.393   1.863  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.807   1.977   2.101  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.118   1.952   2.635  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.834   1.115   0.867  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.096   0.656   0.564  1.00  0.00           O  
HETATM   28  C23 UNL     1      -5.228  -0.716   0.628  1.00  0.00           C  
HETATM   29  O6  UNL     1      -6.062  -1.157   1.653  1.00  0.00           O  
HETATM   30  C24 UNL     1      -7.386  -0.863   1.507  1.00  0.00           C  
HETATM   31  C25 UNL     1      -8.153  -1.613   2.571  1.00  0.00           C  
HETATM   32  O7  UNL     1      -9.521  -1.370   2.500  1.00  0.00           O  
HETATM   33  C26 UNL     1      -7.956  -1.280   0.169  1.00  0.00           C  
HETATM   34  O8  UNL     1      -9.192  -0.678   0.002  1.00  0.00           O  
HETATM   35  C27 UNL     1      -7.057  -0.754  -0.965  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.920   0.610  -0.836  1.00  0.00           O  
HETATM   37  C28 UNL     1      -5.683  -1.369  -0.649  1.00  0.00           C  
HETATM   38  O10 UNL     1      -5.985  -2.704  -0.319  1.00  0.00           O  
HETATM   39  C29 UNL     1      -5.317  -3.613  -1.160  1.00  0.00           C  
HETATM   40  O11 UNL     1      -4.622  -4.457  -0.320  1.00  0.00           O  
HETATM   41  C30 UNL     1      -4.181  -5.626  -0.884  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.429  -6.449  -1.234  1.00  0.00           C  
HETATM   43  O12 UNL     1      -6.279  -6.369  -0.136  1.00  0.00           O  
HETATM   44  C32 UNL     1      -6.071  -5.683  -2.391  1.00  0.00           C  
HETATM   45  O13 UNL     1      -7.191  -6.311  -2.877  1.00  0.00           O  
HETATM   46  C33 UNL     1      -6.417  -4.303  -1.945  1.00  0.00           C  
HETATM   47  O14 UNL     1      -6.725  -3.539  -3.077  1.00  0.00           O  
HETATM   48  C34 UNL     1      -3.094   1.798  -0.236  1.00  0.00           C  
HETATM   49  O15 UNL     1      -3.904   2.823  -0.755  1.00  0.00           O  
HETATM   50  C35 UNL     1      -3.997   2.738  -2.142  1.00  0.00           C  
HETATM   51  O16 UNL     1      -3.275   3.819  -2.731  1.00  0.00           O  
HETATM   52  C36 UNL     1      -3.865   5.012  -2.250  1.00  0.00           C  
HETATM   53  C37 UNL     1      -2.883   6.133  -2.201  1.00  0.00           C  
HETATM   54  C38 UNL     1      -5.125   5.321  -3.029  1.00  0.00           C  
HETATM   55  O17 UNL     1      -6.112   5.851  -2.193  1.00  0.00           O  
HETATM   56  C39 UNL     1      -5.563   4.005  -3.652  1.00  0.00           C  
HETATM   57  O18 UNL     1      -6.869   4.065  -4.064  1.00  0.00           O  
HETATM   58  C40 UNL     1      -5.388   2.852  -2.679  1.00  0.00           C  
HETATM   59  O19 UNL     1      -5.650   1.694  -3.428  1.00  0.00           O  
HETATM   60  C41 UNL     1       0.756   2.020   2.459  1.00  0.00           C  
HETATM   61  C42 UNL     1       0.050   1.654   3.769  1.00  0.00           C  
HETATM   62  C43 UNL     1       0.688   3.559   2.402  1.00  0.00           C  
HETATM   63  C44 UNL     1       2.228   1.675   2.501  1.00  0.00           C  
HETATM   64  C45 UNL     1       2.944   2.593   1.594  1.00  0.00           C  
HETATM   65  C46 UNL     1       4.176   2.129   0.922  1.00  0.00           C  
HETATM   66  C47 UNL     1       4.934   1.132   1.744  1.00  0.00           C  
HETATM   67  C48 UNL     1       5.428   1.881   2.970  1.00  0.00           C  
HETATM   68  C49 UNL     1       6.138   0.574   1.137  1.00  0.00           C  
HETATM   69  C50 UNL     1       7.449   1.214   1.576  1.00  0.00           C  
HETATM   70  O20 UNL     1       8.330   1.133   0.479  1.00  0.00           O  
HETATM   71  C51 UNL     1       7.748   0.088  -0.287  1.00  0.00           C  
HETATM   72  C52 UNL     1       6.327   0.703  -0.357  1.00  0.00           C  
HETATM   73  O21 UNL     1       8.353  -0.059  -1.453  1.00  0.00           O  
HETATM   74  H1  UNL     1       7.685  -3.306  -3.522  1.00  0.00           H  
HETATM   75  H2  UNL     1       7.395  -2.748  -5.191  1.00  0.00           H  
HETATM   76  H3  UNL     1       8.669  -3.935  -4.863  1.00  0.00           H  
HETATM   77  H4  UNL     1      10.960  -2.630  -5.359  1.00  0.00           H  
HETATM   78  H5  UNL     1      10.713  -0.841  -5.394  1.00  0.00           H  
HETATM   79  H6  UNL     1       9.719  -1.928  -6.436  1.00  0.00           H  
HETATM   80  H7  UNL     1      10.102  -0.428  -3.243  1.00  0.00           H  
HETATM   81  H8  UNL     1       7.392  -1.571  -2.500  1.00  0.00           H  
HETATM   82  H9  UNL     1       9.085  -3.270  -1.578  1.00  0.00           H  
HETATM   83  H10 UNL     1       9.813  -1.862  -0.626  1.00  0.00           H  
HETATM   84  H11 UNL     1       7.973  -3.360   1.951  1.00  0.00           H  
HETATM   85  H12 UNL     1       9.474  -3.362   1.009  1.00  0.00           H  
HETATM   86  H13 UNL     1       8.090  -4.440   0.508  1.00  0.00           H  
HETATM   87  H14 UNL     1       6.882  -3.550  -1.273  1.00  0.00           H  
HETATM   88  H15 UNL     1       8.428  -1.056   1.469  1.00  0.00           H  
HETATM   89  H16 UNL     1       5.698  -1.406   0.270  1.00  0.00           H  
HETATM   90  H17 UNL     1       6.827  -1.515   3.105  1.00  0.00           H  
HETATM   91  H18 UNL     1       5.685  -2.621   2.317  1.00  0.00           H  
HETATM   92  H19 UNL     1       4.190  -1.566   3.641  1.00  0.00           H  
HETATM   93  H20 UNL     1       5.217  -0.148   3.887  1.00  0.00           H  
HETATM   94  H21 UNL     1       4.071  -0.675   1.145  1.00  0.00           H  
HETATM   95  H22 UNL     1       2.591  -0.491   4.300  1.00  0.00           H  
HETATM   96  H23 UNL     1       0.985  -0.701   3.426  1.00  0.00           H  
HETATM   97  H24 UNL     1       2.307  -1.717   2.931  1.00  0.00           H  
HETATM   98  H25 UNL     1       1.905  -1.343   1.022  1.00  0.00           H  
HETATM   99  H26 UNL     1       2.172   0.145   0.086  1.00  0.00           H  
HETATM  100  H27 UNL     1      -0.266  -0.551   1.827  1.00  0.00           H  
HETATM  101  H28 UNL     1      -0.106  -0.220   0.100  1.00  0.00           H  
HETATM  102  H29 UNL     1       0.328   2.090   0.362  1.00  0.00           H  
HETATM  103  H30 UNL     1      -1.129   2.801  -0.306  1.00  0.00           H  
HETATM  104  H31 UNL     1      -4.323   4.013   1.495  1.00  0.00           H  
HETATM  105  H32 UNL     1      -3.201   3.849   2.864  1.00  0.00           H  
HETATM  106  H33 UNL     1      -3.176   1.514   2.878  1.00  0.00           H  
HETATM  107  H34 UNL     1      -5.057   2.501   3.473  1.00  0.00           H  
HETATM  108  H35 UNL     1      -3.230   0.180   1.092  1.00  0.00           H  
HETATM  109  H36 UNL     1      -4.222  -1.152   0.885  1.00  0.00           H  
HETATM  110  H37 UNL     1      -7.624   0.229   1.612  1.00  0.00           H  
HETATM  111  H38 UNL     1      -7.986  -2.709   2.411  1.00  0.00           H  
HETATM  112  H39 UNL     1      -7.759  -1.325   3.585  1.00  0.00           H  
HETATM  113  H40 UNL     1      -9.839  -1.078   3.411  1.00  0.00           H  
HETATM  114  H41 UNL     1      -8.017  -2.368   0.115  1.00  0.00           H  
HETATM  115  H42 UNL     1      -9.885  -1.393  -0.143  1.00  0.00           H  
HETATM  116  H43 UNL     1      -7.482  -1.110  -1.899  1.00  0.00           H  
HETATM  117  H44 UNL     1      -7.801   0.961  -0.515  1.00  0.00           H  
HETATM  118  H45 UNL     1      -4.997  -1.273  -1.486  1.00  0.00           H  
HETATM  119  H46 UNL     1      -4.697  -3.078  -1.893  1.00  0.00           H  
HETATM  120  H47 UNL     1      -3.633  -6.191  -0.114  1.00  0.00           H  
HETATM  121  H48 UNL     1      -3.539  -5.495  -1.766  1.00  0.00           H  
HETATM  122  H49 UNL     1      -5.175  -7.465  -1.531  1.00  0.00           H  
HETATM  123  H50 UNL     1      -6.690  -7.239   0.106  1.00  0.00           H  
HETATM  124  H51 UNL     1      -5.309  -5.674  -3.202  1.00  0.00           H  
HETATM  125  H52 UNL     1      -7.955  -6.324  -2.257  1.00  0.00           H  
HETATM  126  H53 UNL     1      -7.336  -4.376  -1.308  1.00  0.00           H  
HETATM  127  H54 UNL     1      -7.700  -3.591  -3.301  1.00  0.00           H  
HETATM  128  H55 UNL     1      -2.741   1.133  -1.052  1.00  0.00           H  
HETATM  129  H56 UNL     1      -3.435   1.843  -2.466  1.00  0.00           H  
HETATM  130  H57 UNL     1      -4.184   4.779  -1.206  1.00  0.00           H  
HETATM  131  H58 UNL     1      -3.073   6.935  -2.916  1.00  0.00           H  
HETATM  132  H59 UNL     1      -2.732   6.512  -1.148  1.00  0.00           H  
HETATM  133  H60 UNL     1      -1.873   5.701  -2.461  1.00  0.00           H  
HETATM  134  H61 UNL     1      -4.903   6.055  -3.805  1.00  0.00           H  
HETATM  135  H62 UNL     1      -5.613   6.444  -1.546  1.00  0.00           H  
HETATM  136  H63 UNL     1      -4.915   3.833  -4.522  1.00  0.00           H  
HETATM  137  H64 UNL     1      -7.423   4.705  -3.529  1.00  0.00           H  
HETATM  138  H65 UNL     1      -6.151   2.999  -1.887  1.00  0.00           H  
HETATM  139  H66 UNL     1      -5.185   1.774  -4.307  1.00  0.00           H  
HETATM  140  H67 UNL     1      -0.768   0.904   3.594  1.00  0.00           H  
HETATM  141  H68 UNL     1      -0.524   2.535   4.189  1.00  0.00           H  
HETATM  142  H69 UNL     1       0.750   1.383   4.566  1.00  0.00           H  
HETATM  143  H70 UNL     1       1.408   4.026   3.086  1.00  0.00           H  
HETATM  144  H71 UNL     1       0.659   3.949   1.388  1.00  0.00           H  
HETATM  145  H72 UNL     1      -0.320   3.841   2.840  1.00  0.00           H  
HETATM  146  H73 UNL     1       2.443   1.850   3.602  1.00  0.00           H  
HETATM  147  H74 UNL     1       3.139   3.563   2.143  1.00  0.00           H  
HETATM  148  H75 UNL     1       2.242   2.879   0.753  1.00  0.00           H  
HETATM  149  H76 UNL     1       3.996   1.755  -0.130  1.00  0.00           H  
HETATM  150  H77 UNL     1       4.853   3.000   0.778  1.00  0.00           H  
HETATM  151  H78 UNL     1       4.778   1.894   3.826  1.00  0.00           H  
HETATM  152  H79 UNL     1       6.393   1.447   3.371  1.00  0.00           H  
HETATM  153  H80 UNL     1       5.603   2.962   2.684  1.00  0.00           H  
HETATM  154  H81 UNL     1       7.275   2.279   1.734  1.00  0.00           H  
HETATM  155  H82 UNL     1       7.962   0.682   2.388  1.00  0.00           H  
HETATM  156  H83 UNL     1       5.649   0.067  -0.924  1.00  0.00           H  
HETATM  157  H84 UNL     1       6.411   1.739  -0.689  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    4    4
CONECT    3   77   78   79
CONECT    4    5   80
CONECT    5    6   73   81
CONECT    6    7   82   83
CONECT    7    8    9   10
CONECT    8   84   85   86
CONECT    9   87
CONECT   10   11   71   88
CONECT   11   12   68   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   66   94
CONECT   15   16   17   63
CONECT   16   95   96   97
CONECT   17   18   98   99
CONECT   18   19  100  101
CONECT   19   20   60  102
CONECT   20   21
CONECT   21   22   48  103
CONECT   22   23
CONECT   23   24  104  105
CONECT   24   25   26  106
CONECT   25  107
CONECT   26   27   48  108
CONECT   27   28
CONECT   28   29   37  109
CONECT   29   30
CONECT   30   31   33  110
CONECT   31   32  111  112
CONECT   32  113
CONECT   33   34   35  114
CONECT   34  115
CONECT   35   36   37  116
CONECT   36  117
CONECT   37   38  118
CONECT   38   39
CONECT   39   40   46  119
CONECT   40   41
CONECT   41   42  120  121
CONECT   42   43   44  122
CONECT   43  123
CONECT   44   45   46  124
CONECT   45  125
CONECT   46   47  126
CONECT   47  127
CONECT   48   49  128
CONECT   49   50
CONECT   50   51   58  129
CONECT   51   52
CONECT   52   53   54  130
CONECT   53  131  132  133
CONECT   54   55   56  134
CONECT   55  135
CONECT   56   57   58  136
CONECT   57  137
CONECT   58   59  138
CONECT   59  139
CONECT   60   61   62   63
CONECT   61  140  141  142
CONECT   62  143  144  145
CONECT   63   64  146
CONECT   64   65  147  148
CONECT   65   66  149  150
CONECT   66   67   68
CONECT   67  151  152  153
CONECT   68   69   72
CONECT   69   70  154  155
CONECT   70   71
CONECT   71   72   73
CONECT   72  156  157
END
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SMILES for HMDB0035745 (Jujuboside B)

CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0035745 (Jujuboside B)

InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Jujuboside bMeSH
Chemical FormulaC52H84O21
Average Molecular Weight1045.2108
Monoisotopic Molecular Weight1044.55050975
IUPAC Name2-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number55466-05-2
SMILES
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3
InChI KeyOAVAUZCEOWCYCC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • Naphthopyran
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • Ketal
  • Oxane
  • Pyran
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point222 - 225 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.76 g/LALOGPS
logP0.41ALOGPS
logP0.15ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area314.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity251 m³·mol⁻¹ChemAxon
Polarizability110.74 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+H]+313.78230932474
DeepCCS[M-H]-311.89230932474
DeepCCS[M-2H]-345.92430932474
DeepCCS[M+Na]+319.91530932474
AllCCS[M+H]+310.932859911
AllCCS[M+H-H2O]+311.332859911
AllCCS[M+NH4]+310.632859911
AllCCS[M+Na]+310.532859911
AllCCS[M-H]-256.132859911
AllCCS[M+Na-2H]-262.632859911
AllCCS[M+HCOO]-269.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 10V, Positive-QTOFsplash10-05cr-8400901781-b5d87f63e5ccecfde5992015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 20V, Positive-QTOFsplash10-0kh9-6300903740-d7ef1d64de6b8863846d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 40V, Positive-QTOFsplash10-0gi0-7400914720-79913bb270ee7e86b5882015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 10V, Positive-QTOFsplash10-05cr-8400901781-b5d87f63e5ccecfde5992015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 20V, Positive-QTOFsplash10-0kh9-6300903740-d7ef1d64de6b8863846d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 40V, Positive-QTOFsplash10-0gi0-7400914720-79913bb270ee7e86b5882015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 10V, Negative-QTOFsplash10-001i-9200100010-5aba16f41b35ff5a52722015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 20V, Negative-QTOFsplash10-01rt-3901300320-eef8b8de5a93c8505e962015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 40V, Negative-QTOFsplash10-01vn-7901201100-a3cc56f62c509ceef5632015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 10V, Negative-QTOFsplash10-001i-9200100010-5aba16f41b35ff5a52722015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 20V, Negative-QTOFsplash10-01rt-3901300320-eef8b8de5a93c8505e962015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 40V, Negative-QTOFsplash10-01vn-7901201100-a3cc56f62c509ceef5632015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 10V, Positive-QTOFsplash10-0002-9000200040-b9882c3a9cbfa7cb640b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 20V, Positive-QTOFsplash10-052b-9304500112-d2f282439fefdb4b152f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 40V, Positive-QTOFsplash10-0a4i-9501300001-7fa0fcb8638e1de89b542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 10V, Negative-QTOFsplash10-0006-9000000002-2b732a7be9dc13d055542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 20V, Negative-QTOFsplash10-0006-9200100026-ba44db2f3f1ca027ae4d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Jujuboside B 40V, Negative-QTOFsplash10-0k92-6110022910-28a6f1f60b476059675a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020665
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73156987
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.