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Showing metabocard for Acetyljujuboside B (HMDB0032781)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:46 UTC
Update Date2022-03-07 02:53:28 UTC
HMDB IDHMDB0032781
Secondary Accession Numbers
  • HMDB32781
Metabolite Identification
Common NameAcetyljujuboside B
DescriptionAcetyljujuboside B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Acetyljujuboside B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862306
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032781 (Acetyljujuboside B)


  Mrv0541 02241220212D          

 76 85  0  0  0  0            999 V2000
   -0.8286    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    2.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    4.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    0.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1448    1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    2.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8300   -5.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032781 (Acetyljujuboside B)

HMDB0032781
     RDKit          3D
Acetyljujuboside B
162171  0  0  0  0  0  0  0  0999 V2000
   -6.9679    4.4202   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426    3.3714   -2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    3.6102   -3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8402    2.0324   -1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298    1.0198   -2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7554   -0.3645   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -0.8091   -1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1014   -0.1557   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -0.7779    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -0.1038    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    0.4257    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    1.0546    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -0.5849    3.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -1.1162    2.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.9352    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    0.2108    1.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -0.0673    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    0.6132   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.9360   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.0190   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -1.3757   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.0990    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    0.5142    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353    1.4985    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4193    2.1477   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7401    2.1870   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5916    1.3566   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4296    3.0672    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    1.6842   -1.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6176    1.5169   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797    1.6289   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.2526   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    2.2208    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3754    0.3303    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    1.7773    1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.4412    2.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -1.1354    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8674   -4.2744   -0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -4.6799   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -5.5998   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326   -5.3515   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -4.9011   -2.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896   -5.2173   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -5.4419   -0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -3.8438    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -4.0446    1.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643   -0.3938    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656    0.6985    1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0804    0.6670    2.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    1.8584    2.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1993    2.9626    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5815    3.0336    2.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2378    4.2003    2.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3285    1.7792    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5950    1.7899    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4839    0.6100    2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0704   -0.5886    2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027   -1.0380   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7378   -0.7627   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9558    0.4360   -2.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0032781 (Acetyljujuboside B)


  Mrv0541 02241220212D          

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    1.3404   -0.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -5.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 12 17  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 28  1  0  0  0  0
 22 35  1  0  0  0  0
 29 30  2  0  0  0  0
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 69 73  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032781

> <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(COC(C)=O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3

> <INCHI_KEY>
JCNHTOHJIDUGID-UHFFFAOYSA-N

> <FORMULA>
C54H86O22

> <MOLECULAR_WEIGHT>
1087.2474

> <EXACT_MASS>
1086.561074436

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
114.92457082893225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4-dihydroxy-6-[(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}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.5867205786666688

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.333520091517485

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866125457689806

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5337460770079954

> <JCHEM_POLAR_SURFACE_AREA>
320.9

> <JCHEM_REFRACTIVITY>
260.14740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4-dihydroxy-6-[(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}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032781 (Acetyljujuboside B)

HMDB0032781
     RDKit          3D
Acetyljujuboside B
162171  0  0  0  0  0  0  0  0999 V2000
   -6.9679    4.4202   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426    3.3714   -2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    3.6102   -3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8402    2.0324   -1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298    1.0198   -2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7554   -0.3645   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -0.8091   -1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1014   -0.1557   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -0.7779    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -0.1038    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    0.4257    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    1.0546    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -0.5849    3.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -1.1162    2.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.9352    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    0.2108    1.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -0.0673    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    0.6132   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.9360   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.0190   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -1.3757   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.0990    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    0.5142    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353    1.4985    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686    1.3355   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885    2.6422   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    0.1753   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -1.1471   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -1.0915   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -0.0913   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2002   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -0.8130   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830   -1.3129   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5971   -1.9085   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635   -0.1410   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023    1.2577   -1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193    2.1477   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7401    2.1870   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5916    1.3566   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4296    3.0672    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    1.6842   -1.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6176    1.5169   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797    1.6289   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.2526   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    2.2208    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    2.5522   -0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    0.3303    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    1.7773    1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.4412    2.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -1.1354    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -2.3945    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -3.2215   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -4.2744   -0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -4.6799   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -5.5998   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326   -5.3515   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -4.9011   -2.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896   -5.2173   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -5.4419   -0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -3.8438    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -4.0446    1.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643   -0.3938    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656    0.6985    1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0804    0.6670    2.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    1.8584    2.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1993    2.9626    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5815    3.0336    2.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2378    4.2003    2.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3285    1.7792    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5950    1.7899    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4839    0.6100    2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0704   -0.5886    2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027   -1.0380   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7378   -0.7627   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1785   -0.6787   -1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9558    0.4360   -2.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0435    4.0414   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9547    4.9212   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2034    5.2391   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115    1.2024   -3.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    1.1771   -3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972   -1.0195   -3.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132    0.8316   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    0.7765    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    1.2706    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495    1.8906    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    0.0077    4.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -1.3365    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -1.8255    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -1.1909    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.0251   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.6022   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685    1.9895   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.7478   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -2.2061   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -1.3011   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -1.4946   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.1813    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.0385    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -0.2508    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    2.5382    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    1.5214    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    3.1818   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844    3.3380   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    2.5400   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    0.2888   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -1.9515   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -1.4177    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -2.0913   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -0.9108   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579   -0.3673    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    0.4170    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714   -1.5950   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -0.6047   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -2.3199   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519   -2.5304   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2938   -0.2700    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4658   -0.8213   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    1.2929   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8506    2.7911    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4548    0.2807   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4729    1.5482   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6887    1.5543   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9552    2.3731    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2164    3.6750    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7211    3.6841    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    2.6910   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220    0.9855   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6691    1.6651    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106    3.1039    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    1.9798    3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    2.0977    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    2.4548    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    0.0657    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.4659    2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -0.4945    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -1.0019   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -2.6805   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -3.7811   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -5.3618   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -5.4519   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -6.6443   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -6.4320   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -4.5638   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -6.0215    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266   -5.0821   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -3.2074   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -4.4910    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -1.1062    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5717   -0.2385    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477    3.8979    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3082    2.7110    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4627    3.0133    4.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7938    4.5625    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2726    1.7501    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2121    2.5410    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4488    0.6319    4.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4619   -1.3219    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3223   -2.1655   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2933   -0.7245   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5208   -1.5016   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4427    0.3347   -3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 76162  1  0
M  END
Download

PDB for HMDB0032781 (Acetyljujuboside 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      -1.547   3.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.547   2.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.214   1.592   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.116   2.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.116   3.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.214   4.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.445   1.592   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.778   2.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.778   3.902   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.445   4.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.100   4.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.100   6.201   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.778   6.958   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.445   6.201   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.556   4.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.442   5.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.556   6.663   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.944   5.589   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.562   6.958   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.674   8.190   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.172   8.031   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.882   1.592   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.985   0.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.553   0.257   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.116   5.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.778   5.438   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.172   9.571   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.685   8.431   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.897   7.741   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.235   6.958   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.573   7.741   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.235   5.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.870   3.330   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.842   3.951   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.220   0.822   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.549   1.592   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.892   0.822   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.892  -0.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.549  -1.507   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.220  -0.724   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.882  -1.489   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.549  -3.047   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.230  -1.489   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.549  -4.588   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.892  -5.355   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.892  -6.904   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.549  -7.679   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.220  -6.904   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.220  -5.355   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.882  -7.679   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.547  -6.904   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.549  -9.219   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.230  -7.679   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.230  -4.588   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.555  -5.355   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.887  -4.567   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.235  -5.355   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.235  -6.904   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.887  -7.705   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -9.555  -6.904   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -13.573  -7.679   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -10.887  -3.027   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -13.573  -4.588   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.547  -2.259   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.498  -3.797   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.140  -4.531   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.169  -3.797   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.169  -2.259   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.140  -1.533   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.140  -6.072   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       2.502  -4.588   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.502  -1.489   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -0.117   0.008   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -0.777  -8.239   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.764  -8.241   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -1.549  -9.571   0.000  0.00  0.00           O+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   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   44   48                                                       
CONECT   50   48   51                                                       
CONECT   51   50   74                                                       
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56   58   63                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   55   59                                                       
CONECT   61   58                                                            
CONECT   62   56                                                            
CONECT   63   57                                                            
CONECT   64   41   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   70                                                  
CONECT   67   66   68   71                                                  
CONECT   68   67   69   72                                                  
CONECT   69   64   68   73                                                  
CONECT   70   66                                                            
CONECT   71   67                                                            
CONECT   72   68                                                            
CONECT   73   69                                                            
CONECT   74   51   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  170    0
END
Download

3D PDB for HMDB0032781 (Acetyljujuboside B)

COMPND    HMDB0032781
HETATM    1  C1  UNL     1      -6.968   4.420  -1.216  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.743   3.371  -2.221  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.465   3.610  -3.410  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.840   2.032  -1.844  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.630   1.020  -2.806  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.755  -0.364  -2.299  1.00  0.00           C  
HETATM    7  O3  UNL     1      -5.920  -0.809  -1.349  1.00  0.00           O  
HETATM    8  C5  UNL     1      -6.101  -0.156  -0.112  1.00  0.00           C  
HETATM    9  O4  UNL     1      -5.165  -0.778   0.781  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.987  -0.104   0.893  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.610   0.426   2.233  1.00  0.00           C  
HETATM   12  O5  UNL     1      -4.639   1.055   2.926  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.013  -0.585   3.157  1.00  0.00           C  
HETATM   14  O6  UNL     1      -1.881  -1.116   2.661  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.655  -0.935   1.324  1.00  0.00           C  
HETATM   16  O7  UNL     1      -0.930   0.211   1.104  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.351  -0.067   0.606  1.00  0.00           C  
HETATM   18  C11 UNL     1       0.527   0.613  -0.713  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.978   0.936  -1.047  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.924  -0.019  -0.380  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.555  -1.376  -1.005  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.754  -0.099   1.112  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.841   0.514   1.923  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.735   1.498   1.317  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.069   1.335  -0.155  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.689   2.642  -0.830  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.366   0.175  -0.780  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.092  -1.147  -0.481  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.546  -1.092  -0.916  1.00  0.00           C  
HETATM   30  C23 UNL     1       7.184  -0.091  -0.031  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.607   0.200  -0.270  1.00  0.00           C  
HETATM   32  C25 UNL     1       9.475  -0.813  -0.885  1.00  0.00           C  
HETATM   33  C26 UNL     1       9.183  -1.313  -2.241  1.00  0.00           C  
HETATM   34  O8  UNL     1       9.597  -1.909  -0.032  1.00  0.00           O  
HETATM   35  C27 UNL     1      10.864  -0.141  -0.962  1.00  0.00           C  
HETATM   36  C28 UNL     1      10.802   1.258  -1.469  1.00  0.00           C  
HETATM   37  C29 UNL     1      11.419   2.148  -0.466  1.00  0.00           C  
HETATM   38  C30 UNL     1      12.740   2.187  -0.360  1.00  0.00           C  
HETATM   39  C31 UNL     1      13.592   1.357  -1.227  1.00  0.00           C  
HETATM   40  C32 UNL     1      13.430   3.067   0.632  1.00  0.00           C  
HETATM   41  O9  UNL     1       9.574   1.684  -1.909  1.00  0.00           O  
HETATM   42  C33 UNL     1       8.618   1.517  -1.002  1.00  0.00           C  
HETATM   43  C34 UNL     1       7.180   1.629  -1.568  1.00  0.00           C  
HETATM   44  C35 UNL     1       6.540   1.253  -0.270  1.00  0.00           C  
HETATM   45  C36 UNL     1       7.294   2.221   0.649  1.00  0.00           C  
HETATM   46  O10 UNL     1       8.484   2.552  -0.044  1.00  0.00           O  
HETATM   47  C37 UNL     1       1.375   0.330   1.609  1.00  0.00           C  
HETATM   48  C38 UNL     1       1.280   1.777   1.959  1.00  0.00           C  
HETATM   49  C39 UNL     1       1.129  -0.441   2.887  1.00  0.00           C  
HETATM   50  C40 UNL     1      -2.899  -1.135   0.526  1.00  0.00           C  
HETATM   51  O11 UNL     1      -3.358  -2.395   0.857  1.00  0.00           O  
HETATM   52  C41 UNL     1      -3.797  -3.222  -0.124  1.00  0.00           C  
HETATM   53  O12 UNL     1      -2.867  -4.274  -0.349  1.00  0.00           O  
HETATM   54  C42 UNL     1      -3.070  -4.680  -1.674  1.00  0.00           C  
HETATM   55  C43 UNL     1      -1.961  -5.600  -2.068  1.00  0.00           C  
HETATM   56  C44 UNL     1      -4.433  -5.352  -1.790  1.00  0.00           C  
HETATM   57  O13 UNL     1      -5.161  -4.901  -2.885  1.00  0.00           O  
HETATM   58  C45 UNL     1      -5.190  -5.217  -0.487  1.00  0.00           C  
HETATM   59  O14 UNL     1      -6.549  -5.442  -0.806  1.00  0.00           O  
HETATM   60  C46 UNL     1      -5.124  -3.844   0.119  1.00  0.00           C  
HETATM   61  O15 UNL     1      -5.311  -4.045   1.519  1.00  0.00           O  
HETATM   62  C47 UNL     1      -7.464  -0.394   0.416  1.00  0.00           C  
HETATM   63  O16 UNL     1      -8.066   0.698   1.047  1.00  0.00           O  
HETATM   64  C48 UNL     1      -8.080   0.667   2.405  1.00  0.00           C  
HETATM   65  O17 UNL     1      -7.543   1.858   2.957  1.00  0.00           O  
HETATM   66  C49 UNL     1      -8.199   2.963   2.414  1.00  0.00           C  
HETATM   67  C50 UNL     1      -9.581   3.034   2.982  1.00  0.00           C  
HETATM   68  O18 UNL     1     -10.238   4.200   2.652  1.00  0.00           O  
HETATM   69  C51 UNL     1     -10.329   1.779   2.511  1.00  0.00           C  
HETATM   70  O19 UNL     1     -10.595   1.790   1.173  1.00  0.00           O  
HETATM   71  C52 UNL     1      -9.484   0.610   2.952  1.00  0.00           C  
HETATM   72  O20 UNL     1     -10.070  -0.589   2.645  1.00  0.00           O  
HETATM   73  C53 UNL     1      -8.403  -1.038  -0.522  1.00  0.00           C  
HETATM   74  O21 UNL     1      -9.738  -0.763  -0.274  1.00  0.00           O  
HETATM   75  C54 UNL     1      -8.179  -0.679  -1.978  1.00  0.00           C  
HETATM   76  O22 UNL     1      -8.956   0.436  -2.315  1.00  0.00           O  
HETATM   77  H1  UNL     1      -7.043   4.041  -0.197  1.00  0.00           H  
HETATM   78  H2  UNL     1      -7.955   4.921  -1.421  1.00  0.00           H  
HETATM   79  H3  UNL     1      -6.203   5.239  -1.312  1.00  0.00           H  
HETATM   80  H4  UNL     1      -5.711   1.202  -3.406  1.00  0.00           H  
HETATM   81  H5  UNL     1      -7.464   1.177  -3.559  1.00  0.00           H  
HETATM   82  H6  UNL     1      -6.497  -1.020  -3.231  1.00  0.00           H  
HETATM   83  H7  UNL     1      -5.713   0.832  -0.287  1.00  0.00           H  
HETATM   84  H8  UNL     1      -3.959   0.777   0.197  1.00  0.00           H  
HETATM   85  H9  UNL     1      -2.867   1.271   2.032  1.00  0.00           H  
HETATM   86  H10 UNL     1      -4.849   1.891   2.411  1.00  0.00           H  
HETATM   87  H11 UNL     1      -2.780   0.008   4.113  1.00  0.00           H  
HETATM   88  H12 UNL     1      -3.763  -1.336   3.511  1.00  0.00           H  
HETATM   89  H13 UNL     1      -0.981  -1.826   0.973  1.00  0.00           H  
HETATM   90  H14 UNL     1       0.388  -1.191   0.546  1.00  0.00           H  
HETATM   91  H15 UNL     1       0.030   0.025  -1.498  1.00  0.00           H  
HETATM   92  H16 UNL     1      -0.007   1.602  -0.730  1.00  0.00           H  
HETATM   93  H17 UNL     1       2.169   1.990  -0.927  1.00  0.00           H  
HETATM   94  H18 UNL     1       2.050   0.748  -2.161  1.00  0.00           H  
HETATM   95  H19 UNL     1       2.635  -2.206  -0.317  1.00  0.00           H  
HETATM   96  H20 UNL     1       1.501  -1.301  -1.336  1.00  0.00           H  
HETATM   97  H21 UNL     1       3.096  -1.495  -1.982  1.00  0.00           H  
HETATM   98  H22 UNL     1       2.773  -1.181   1.383  1.00  0.00           H  
HETATM   99  H23 UNL     1       3.297   1.038   2.788  1.00  0.00           H  
HETATM  100  H24 UNL     1       4.441  -0.251   2.510  1.00  0.00           H  
HETATM  101  H25 UNL     1       4.325   2.538   1.520  1.00  0.00           H  
HETATM  102  H26 UNL     1       5.684   1.521   1.941  1.00  0.00           H  
HETATM  103  H27 UNL     1       3.986   3.182  -0.124  1.00  0.00           H  
HETATM  104  H28 UNL     1       5.584   3.338  -0.784  1.00  0.00           H  
HETATM  105  H29 UNL     1       4.302   2.540  -1.838  1.00  0.00           H  
HETATM  106  H30 UNL     1       4.404   0.289  -1.867  1.00  0.00           H  
HETATM  107  H31 UNL     1       4.676  -1.952  -1.115  1.00  0.00           H  
HETATM  108  H32 UNL     1       5.029  -1.418   0.596  1.00  0.00           H  
HETATM  109  H33 UNL     1       6.954  -2.091  -0.629  1.00  0.00           H  
HETATM  110  H34 UNL     1       6.545  -0.911  -1.982  1.00  0.00           H  
HETATM  111  H35 UNL     1       6.958  -0.367   1.029  1.00  0.00           H  
HETATM  112  H36 UNL     1       9.066   0.417   0.743  1.00  0.00           H  
HETATM  113  H37 UNL     1      10.171  -1.595  -2.725  1.00  0.00           H  
HETATM  114  H38 UNL     1       8.722  -0.605  -2.943  1.00  0.00           H  
HETATM  115  H39 UNL     1       8.661  -2.320  -2.266  1.00  0.00           H  
HETATM  116  H40 UNL     1      10.252  -2.530  -0.486  1.00  0.00           H  
HETATM  117  H41 UNL     1      11.294  -0.270   0.039  1.00  0.00           H  
HETATM  118  H42 UNL     1      11.466  -0.821  -1.635  1.00  0.00           H  
HETATM  119  H43 UNL     1      11.475   1.293  -2.381  1.00  0.00           H  
HETATM  120  H44 UNL     1      10.851   2.791   0.208  1.00  0.00           H  
HETATM  121  H45 UNL     1      13.455   0.281  -0.957  1.00  0.00           H  
HETATM  122  H46 UNL     1      13.473   1.548  -2.306  1.00  0.00           H  
HETATM  123  H47 UNL     1      14.689   1.554  -1.030  1.00  0.00           H  
HETATM  124  H48 UNL     1      13.955   2.373   1.341  1.00  0.00           H  
HETATM  125  H49 UNL     1      14.216   3.675   0.142  1.00  0.00           H  
HETATM  126  H50 UNL     1      12.721   3.684   1.199  1.00  0.00           H  
HETATM  127  H51 UNL     1       7.108   2.691  -1.859  1.00  0.00           H  
HETATM  128  H52 UNL     1       7.022   0.986  -2.411  1.00  0.00           H  
HETATM  129  H53 UNL     1       7.669   1.665   1.553  1.00  0.00           H  
HETATM  130  H54 UNL     1       6.711   3.104   0.918  1.00  0.00           H  
HETATM  131  H55 UNL     1       1.441   1.980   3.058  1.00  0.00           H  
HETATM  132  H56 UNL     1       0.211   2.098   1.776  1.00  0.00           H  
HETATM  133  H57 UNL     1       1.914   2.455   1.403  1.00  0.00           H  
HETATM  134  H58 UNL     1       0.388   0.066   3.554  1.00  0.00           H  
HETATM  135  H59 UNL     1       0.793  -1.466   2.726  1.00  0.00           H  
HETATM  136  H60 UNL     1       2.065  -0.495   3.499  1.00  0.00           H  
HETATM  137  H61 UNL     1      -2.806  -1.002  -0.577  1.00  0.00           H  
HETATM  138  H62 UNL     1      -3.798  -2.680  -1.089  1.00  0.00           H  
HETATM  139  H63 UNL     1      -3.087  -3.781  -2.313  1.00  0.00           H  
HETATM  140  H64 UNL     1      -1.083  -5.362  -1.441  1.00  0.00           H  
HETATM  141  H65 UNL     1      -1.766  -5.452  -3.147  1.00  0.00           H  
HETATM  142  H66 UNL     1      -2.342  -6.644  -1.879  1.00  0.00           H  
HETATM  143  H67 UNL     1      -4.242  -6.432  -1.944  1.00  0.00           H  
HETATM  144  H68 UNL     1      -6.045  -4.564  -2.581  1.00  0.00           H  
HETATM  145  H69 UNL     1      -4.873  -6.021   0.203  1.00  0.00           H  
HETATM  146  H70 UNL     1      -7.127  -5.082  -0.085  1.00  0.00           H  
HETATM  147  H71 UNL     1      -5.951  -3.207  -0.187  1.00  0.00           H  
HETATM  148  H72 UNL     1      -4.492  -4.491   1.889  1.00  0.00           H  
HETATM  149  H73 UNL     1      -7.298  -1.106   1.295  1.00  0.00           H  
HETATM  150  H74 UNL     1      -7.572  -0.238   2.793  1.00  0.00           H  
HETATM  151  H75 UNL     1      -7.648   3.898   2.458  1.00  0.00           H  
HETATM  152  H76 UNL     1      -8.308   2.711   1.316  1.00  0.00           H  
HETATM  153  H77 UNL     1      -9.463   3.013   4.093  1.00  0.00           H  
HETATM  154  H78 UNL     1     -10.794   4.562   3.389  1.00  0.00           H  
HETATM  155  H79 UNL     1     -11.273   1.750   3.086  1.00  0.00           H  
HETATM  156  H80 UNL     1     -11.212   2.541   0.976  1.00  0.00           H  
HETATM  157  H81 UNL     1      -9.449   0.632   4.092  1.00  0.00           H  
HETATM  158  H82 UNL     1      -9.462  -1.322   2.414  1.00  0.00           H  
HETATM  159  H83 UNL     1      -8.322  -2.165  -0.475  1.00  0.00           H  
HETATM  160  H84 UNL     1     -10.293  -0.724  -1.098  1.00  0.00           H  
HETATM  161  H85 UNL     1      -8.521  -1.502  -2.632  1.00  0.00           H  
HETATM  162  H86 UNL     1      -9.443   0.335  -3.150  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   80   81
CONECT    6    7   75   82
CONECT    7    8
CONECT    8    9   62   83
CONECT    9   10
CONECT   10   11   50   84
CONECT   11   12   13   85
CONECT   12   86
CONECT   13   14   87   88
CONECT   14   15
CONECT   15   16   50   89
CONECT   16   17
CONECT   17   18   47   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   22   27
CONECT   21   95   96   97
CONECT   22   23   47   98
CONECT   23   24   99  100
CONECT   24   25  101  102
CONECT   25   26   27   44
CONECT   26  103  104  105
CONECT   27   28  106
CONECT   28   29  107  108
CONECT   29   30  109  110
CONECT   30   31   44  111
CONECT   31   32   42  112
CONECT   32   33   34   35
CONECT   33  113  114  115
CONECT   34  116
CONECT   35   36  117  118
CONECT   36   37   41  119
CONECT   37   38   38  120
CONECT   38   39   40
CONECT   39  121  122  123
CONECT   40  124  125  126
CONECT   41   42
CONECT   42   43   46
CONECT   43   44  127  128
CONECT   44   45
CONECT   45   46  129  130
CONECT   47   48   49
CONECT   48  131  132  133
CONECT   49  134  135  136
CONECT   50   51  137
CONECT   51   52
CONECT   52   53   60  138
CONECT   53   54
CONECT   54   55   56  139
CONECT   55  140  141  142
CONECT   56   57   58  143
CONECT   57  144
CONECT   58   59   60  145
CONECT   59  146
CONECT   60   61  147
CONECT   61  148
CONECT   62   63   73  149
CONECT   63   64
CONECT   64   65   71  150
CONECT   65   66
CONECT   66   67  151  152
CONECT   67   68   69  153
CONECT   68  154
CONECT   69   70   71  155
CONECT   70  156
CONECT   71   72  157
CONECT   72  158
CONECT   73   74   75  159
CONECT   74  160
CONECT   75   76  161
CONECT   76  162
END
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SMILES for HMDB0032781 (Acetyljujuboside B)

CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC(C)=O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0032781 (Acetyljujuboside B)

InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{3,4-dihydroxy-6-[(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}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl acetic acidGenerator
Chemical FormulaC54H86O22
Average Molecular Weight1087.2474
Monoisotopic Molecular Weight1086.561074436
IUPAC Name{3,4-dihydroxy-6-[(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}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl acetate
Traditional Name{3,4-dihydroxy-6-[(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}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl acetate
CAS Registry Number194737-13-8
SMILES
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC(C)=O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3
InChI KeyJCNHTOHJIDUGID-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
  • Tertiary alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point207 - 210 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP0.99ALOGPS
logP0.59ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area320.9 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity260.15 m³·mol⁻¹ChemAxon
Polarizability114.92 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]+319.15530932474
DeepCCS[M-H]-317.41130932474
DeepCCS[M-2H]-351.44430932474
DeepCCS[M+Na]+325.29630932474
AllCCS[M+H]+319.832859911
AllCCS[M+H-H2O]+320.132859911
AllCCS[M+NH4]+319.432859911
AllCCS[M+Na]+319.332859911
AllCCS[M-H]-251.932859911
AllCCS[M+Na-2H]-258.432859911
AllCCS[M+HCOO]-265.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 10V, Positive-QTOFsplash10-0600-9300801518-561372ae56748ec0475b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 20V, Positive-QTOFsplash10-0pir-6200903434-f3f303107c66a3d45ee82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 40V, Positive-QTOFsplash10-0zmi-9310815332-be1aef152e219fb7873d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 10V, Negative-QTOFsplash10-05o0-9100100001-ad1f1480ce9a43de6fae2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 20V, Negative-QTOFsplash10-0a4j-9700300202-548ab63ec079776c24c42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 40V, Negative-QTOFsplash10-0c04-9600201000-660dbc246a7fe645f4922015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 10V, Positive-QTOFsplash10-000i-9000100003-5ca16e94b98f053880632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 20V, Positive-QTOFsplash10-052r-9223500203-70d997d55b98870e30a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 40V, Positive-QTOFsplash10-0670-8913400000-b2662d74c93dec8d4bc92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 10V, Negative-QTOFsplash10-000i-9000100000-ea969c396071b1b298cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 20V, Negative-QTOFsplash10-0553-9100000001-02a82c49dd798c5e47e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyljujuboside B 40V, Negative-QTOFsplash10-052o-9020022522-d31d1ab322715d11356a2021-09-22Wishart 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 IDFDB010751
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73093046
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.