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Showing metabocard for Hoduloside X (HMDB0040662)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:13:50 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040662
Secondary Accession Numbers
  • HMDB40662
Metabolite Identification
Common NameHoduloside X
DescriptionHoduloside X belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Hoduloside X is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863574
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040662 (Hoduloside X)


  Mrv0541 05061312012D          

 76 83  0  0  0  0            999 V2000
    1.5866   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1514    4.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1299    3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2612    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454    1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5160    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3021   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7301   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  0  0  0  0
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 76 42  1  0  0  0  0
 76 47  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040662 (Hoduloside X)

HMDB0040662
     RDKit          3D
Hoduloside X
164171  0  0  0  0  0  0  0  0999 V2000
    4.5091    3.4047    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    1.9001    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    1.4864    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.1726    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.4539   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491   -1.6681   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.8242   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -1.6575   -1.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -0.9241   -1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -1.8794   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -2.2631   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -1.2132   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -1.7069    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    0.0706   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    1.2825   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    1.2015   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -0.1737   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -0.6052   -2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.1375    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -0.9620    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    0.2318    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286    0.3023    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524    1.6186    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644    1.6825    2.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6871    1.5325    3.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4305    0.6537    2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4060   -3.2290   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7232   -3.1114   -1.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4391   -4.2714   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6067   -4.7998   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3582   -5.9909   -0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8869   -5.3369   -2.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1689   -6.6036   -1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -5.1626   -2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -6.4287   -2.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216   -4.4468   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400   -4.1656   -2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    0.2291   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    0.5994    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.4869   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -3.1614   -2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -3.1387   -3.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -2.9957   -2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -4.2499   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089   -2.7329   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276   -3.9126   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    0.2339    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.8910    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    0.0915   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    0.5218    0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927    1.5684   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9950    1.2167   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8382    0.8968    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    2.1151   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5140    3.0493   -2.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350    1.0409   -2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687    1.6144   -3.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -0.1057   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982   -1.3174   -2.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115    1.0066    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    2.0367    2.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    1.4789    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    2.5868    3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040662 (Hoduloside X)


  Mrv0541 05061312012D          

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M  END
> <DATABASE_ID>
HMDB0040662

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(CO)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H88O23/c1-23-33(58)39(64)43(75-45-41(66)38(63)36(61)28(20-55)73-45)47(71-23)76-42-34(59)26(57)21-69-46(42)74-31-13-16-50(6)29(49(31,4)5)12-17-51(7)30(50)11-10-24-32(52(8,68)15-9-14-48(2,3)67)25(56)18-53(24,51)22-70-44-40(65)37(62)35(60)27(19-54)72-44/h9,14,23-24,26-47,54-55,57-68H,10-13,15-22H2,1-8H3/b14-9+

> <INCHI_KEY>
MCLHEEFYPPASJO-NTEUORMPSA-N

> <FORMULA>
C53H88O23

> <MOLECULAR_WEIGHT>
1093.252

> <EXACT_MASS>
1092.571639122

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
115.42921528430409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-1.9630124423333344

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.301229665272693

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.843200590230804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773010692735

> <JCHEM_POLAR_SURFACE_AREA>
374.13000000000017

> <JCHEM_REFRACTIVITY>
262.1041000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040662 (Hoduloside X)

HMDB0040662
     RDKit          3D
Hoduloside X
164171  0  0  0  0  0  0  0  0999 V2000
    4.5091    3.4047    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    1.9001    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    1.4864    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.1726    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.4539   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491   -1.6681   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.8242   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -1.6575   -1.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -0.9241   -1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -1.8794   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -2.2631   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -1.2132   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -1.7069    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    0.0706   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    1.2825   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    1.2015   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -0.1737   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -0.6052   -2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.1375    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -0.9620    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    0.2318    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286    0.3023    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524    1.6186    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644    1.6825    2.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6871    1.5325    3.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4305    0.6537    2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2362    2.9661    2.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4890    4.9720    3.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3912    7.3632    3.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    6.0862    3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    6.5363    5.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3213    2.3008   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.8526   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -0.1651   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -1.4743   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943   -2.0521   -1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060   -3.2290   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7232   -3.1114   -1.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4391   -4.2714   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6067   -4.7998   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3582   -5.9909   -0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8869   -5.3369   -2.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1689   -6.6036   -1.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -5.1626   -2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -6.4287   -2.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216   -4.4468   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400   -4.1656   -2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    0.2291   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    0.5994    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.4869   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -3.1614   -2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -3.1387   -3.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -2.9957   -2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -4.2499   -2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089   -2.7329   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276   -3.9126   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    0.2339    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.8910    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    0.0915   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    0.5218    0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927    1.5684   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9950    1.2167   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8382    0.8968    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    2.1151   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5140    3.0493   -2.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350    1.0409   -2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687    1.6144   -3.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -0.1057   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982   -1.3174   -2.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115    1.0066    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    2.0367    2.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    1.4789    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    2.5868    3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    3.6580    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    3.6439    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    3.9642    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    1.4416    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -0.4220    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -1.8643    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -1.2171   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318   -0.5538   -2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -1.4236   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -2.7582   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -3.1812   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -2.6468   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.9719    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -2.4041    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -2.4711    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8993   -2.1532   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8152    5.2129    4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    6.0271    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    7.5108    5.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351    0.3507   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    1.4905   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983   -1.2775    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639   -2.2319    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -3.3305   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4691   -4.0457   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439   -4.9751    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1778   -4.0939    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4473   -6.3930    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4107   -5.2496   -3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0587   -6.8906   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530   -4.6639   -3.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -6.5447   -3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801   -5.2206   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -3.8616   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    1.4151    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    1.1559    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.1741    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    1.3587   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    1.5469   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.3954   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -4.1150   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -2.3560   -3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6494   -2.2179   -2.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862   -4.1541   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.3535   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088   -4.6104   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -0.8031    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515   -0.9197    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7533    2.4067    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8590    0.4115   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343    2.0776   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0886   -0.0519   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    2.6505   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0580    3.6007   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1939    0.7603   -3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.5729   -3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7169   -0.2213   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6682   -1.2362   -3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196    0.3025    3.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    2.6901    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    0.7127    3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    2.7582    3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040662 (Hoduloside X)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.962  -4.778   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.549   8.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.376   7.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.641  -4.417   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.621  -4.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.964   0.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.617   0.616   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.441   3.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.888   5.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.631   2.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.298   1.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.298  -3.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.297  -0.927   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.363   6.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.381   4.789   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.631  -0.157   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.632  -2.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.430  -0.632   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.364  -7.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.630 -12.478   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.296  -0.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.126  -1.688   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.295  -5.548   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.965   1.384   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.335   0.614   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.962  -0.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.610  -6.283   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.963 -11.708   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.965  -2.467   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.298  -0.157   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.297  -2.467   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.430   1.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.295  -7.088   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.962  -2.468   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.017  -6.909   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.297 -12.478   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.262  -6.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.631 -11.708   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.629  -7.858   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.101  -4.472   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.631 -10.167   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.296  -3.238   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.963  -7.088   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.695  -3.846   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.297  -9.398   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.630  -2.467   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.963  -5.548   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.870   6.894   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.631  -3.237   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.964  -0.927   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.632  -0.927   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.906   3.324   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.966  -0.156   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      18.525  -8.719   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.296 -11.708   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.875   0.614   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.629  -0.158   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.962  -7.858   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.629  -3.238   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      21.178  -8.441   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.297 -14.018   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      23.670  -6.630   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.964 -12.477   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.629  -9.398   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      23.347  -3.567   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.964  -9.397   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      25.190   5.388   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      22.370   2.849   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       9.630  -0.927   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      20.533  -2.314   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.629  -4.778   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      19.449  -4.751   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.963 -10.168   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      10.963  -3.237   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       8.297  -7.858   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       8.296  -4.778   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   48                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5   49                                                            
CONECT    6   50                                                            
CONECT    7   51                                                            
CONECT    8   52                                                            
CONECT    9   14   15                                                       
CONECT   10   11   24                                                       
CONECT   11   10   30                                                       
CONECT   12   17   29                                                       
CONECT   13   16   31                                                       
CONECT   14    9   48                                                       
CONECT   15    9   52                                                       
CONECT   16   13   50                                                       
CONECT   17   12   51                                                       
CONECT   18   25   53                                                       
CONECT   19   27   54                                                       
CONECT   20   28   55                                                       
CONECT   21   26   69                                                       
CONECT   22   53   70                                                       
CONECT   23    1   33   71                                                  
CONECT   24   10   32   53                                                  
CONECT   25   18   32   56                                                  
CONECT   26   21   34   57                                                  
CONECT   27   19   35   72                                                  
CONECT   28   20   36   73                                                  
CONECT   29   12   49   50                                                  
CONECT   30   11   50   51                                                  
CONECT   31   13   49   74                                                  
CONECT   32   24   25   52                                                  
CONECT   33   23   39   58                                                  
CONECT   34   26   42   59                                                  
CONECT   35   27   37   60                                                  
CONECT   36   28   38   61                                                  
CONECT   37   35   40   62                                                  
CONECT   38   36   41   63                                                  
CONECT   39   33   43   64                                                  
CONECT   40   37   44   65                                                  
CONECT   41   38   45   66                                                  
CONECT   42   34   46   76                                                  
CONECT   43   39   47   75                                                  
CONECT   44   40   70   72                                                  
CONECT   45   41   73   75                                                  
CONECT   46   42   69   74                                                  
CONECT   47   43   71   76                                                  
CONECT   48    2    3   14   67                                             
CONECT   49    4    5   29   31                                             
CONECT   50    6   16   29   30                                             
CONECT   51    7   17   30   53                                             
CONECT   52    8   15   32   68                                             
CONECT   53   18   22   24   51                                             
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   48                                                            
CONECT   68   52                                                            
CONECT   69   21   46                                                       
CONECT   70   22   44                                                       
CONECT   71   23   47                                                       
CONECT   72   27   44                                                       
CONECT   73   28   45                                                       
CONECT   74   31   46                                                       
CONECT   75   43   45                                                       
CONECT   76   42   47                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END
Download

3D PDB for HMDB0040662 (Hoduloside X)

COMPND    HMDB0040662
HETATM    1  C1  UNL     1       4.509   3.405   1.796  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.716   1.900   1.760  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.045   1.486   0.497  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.474   0.173   0.531  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.411  -0.454  -0.696  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.749  -1.668  -0.665  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.582  -1.824  -1.575  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.340  -1.658  -1.054  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.419  -0.924  -1.739  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.374  -1.879  -2.249  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.719  -2.263  -1.309  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.053  -1.213  -0.275  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.337  -1.707   0.964  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.581   0.071  -0.844  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.288   1.283  -0.372  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.743   1.201  -0.771  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.347  -0.174  -0.709  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.630  -0.605  -2.133  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.518  -1.137   0.089  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.741  -0.962   1.563  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.532   0.232   2.002  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.829   0.302   1.317  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.552   1.619   1.388  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.464   1.683   2.603  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.687   1.533   3.885  1.00  0.00           C  
HETATM   26  O4  UNL     1      -7.431   0.654   2.495  1.00  0.00           O  
HETATM   27  C23 UNL     1      -7.236   2.966   2.712  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.404   4.177   2.813  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.489   4.972   3.868  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.703   6.210   4.071  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.391   7.363   3.371  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.261   6.086   3.622  1.00  0.00           C  
HETATM   33  O5  UNL     1      -5.659   6.536   5.431  1.00  0.00           O  
HETATM   34  C29 UNL     1      -6.299   1.684   0.136  1.00  0.00           C  
HETATM   35  O6  UNL     1      -7.321   2.301  -0.076  1.00  0.00           O  
HETATM   36  C30 UNL     1      -5.596   0.853  -0.873  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.759  -0.165  -0.106  1.00  0.00           C  
HETATM   38  C32 UNL     1      -5.456  -1.474  -0.180  1.00  0.00           C  
HETATM   39  O7  UNL     1      -5.694  -2.052  -1.386  1.00  0.00           O  
HETATM   40  C33 UNL     1      -6.406  -3.229  -1.179  1.00  0.00           C  
HETATM   41  O8  UNL     1      -7.723  -3.111  -1.633  1.00  0.00           O  
HETATM   42  C34 UNL     1      -8.439  -4.271  -1.568  1.00  0.00           C  
HETATM   43  C35 UNL     1      -8.607  -4.800  -0.147  1.00  0.00           C  
HETATM   44  O9  UNL     1      -9.358  -5.991  -0.176  1.00  0.00           O  
HETATM   45  C36 UNL     1      -7.887  -5.337  -2.481  1.00  0.00           C  
HETATM   46  O10 UNL     1      -8.169  -6.604  -1.971  1.00  0.00           O  
HETATM   47  C37 UNL     1      -6.425  -5.163  -2.774  1.00  0.00           C  
HETATM   48  O11 UNL     1      -5.854  -6.429  -2.890  1.00  0.00           O  
HETATM   49  C38 UNL     1      -5.722  -4.447  -1.642  1.00  0.00           C  
HETATM   50  O12 UNL     1      -4.440  -4.166  -2.082  1.00  0.00           O  
HETATM   51  C39 UNL     1       0.918   0.229  -0.970  1.00  0.00           C  
HETATM   52  C40 UNL     1       1.615   0.599   0.276  1.00  0.00           C  
HETATM   53  C41 UNL     1       1.043   1.487  -1.873  1.00  0.00           C  
HETATM   54  O13 UNL     1       3.712  -3.161  -2.086  1.00  0.00           O  
HETATM   55  C42 UNL     1       4.679  -3.139  -3.055  1.00  0.00           C  
HETATM   56  C43 UNL     1       6.027  -2.996  -2.394  1.00  0.00           C  
HETATM   57  O14 UNL     1       6.670  -4.250  -2.492  1.00  0.00           O  
HETATM   58  C44 UNL     1       5.809  -2.733  -0.925  1.00  0.00           C  
HETATM   59  O15 UNL     1       5.528  -3.913  -0.237  1.00  0.00           O  
HETATM   60  C45 UNL     1       6.936   0.234   0.998  1.00  0.00           C  
HETATM   61  O16 UNL     1       7.754   0.891   0.108  1.00  0.00           O  
HETATM   62  C46 UNL     1       8.801   0.092  -0.345  1.00  0.00           C  
HETATM   63  O17 UNL     1      10.030   0.522   0.156  1.00  0.00           O  
HETATM   64  C47 UNL     1      10.593   1.568  -0.524  1.00  0.00           C  
HETATM   65  C48 UNL     1      11.995   1.217  -1.038  1.00  0.00           C  
HETATM   66  O18 UNL     1      12.838   0.897   0.002  1.00  0.00           O  
HETATM   67  C49 UNL     1       9.738   2.115  -1.622  1.00  0.00           C  
HETATM   68  O19 UNL     1      10.514   3.049  -2.315  1.00  0.00           O  
HETATM   69  C50 UNL     1       9.335   1.041  -2.611  1.00  0.00           C  
HETATM   70  O20 UNL     1       8.369   1.614  -3.446  1.00  0.00           O  
HETATM   71  C51 UNL     1       8.770  -0.106  -1.820  1.00  0.00           C  
HETATM   72  O21 UNL     1       9.398  -1.317  -2.149  1.00  0.00           O  
HETATM   73  C52 UNL     1       7.012   1.007   2.307  1.00  0.00           C  
HETATM   74  O22 UNL     1       7.946   2.037   2.242  1.00  0.00           O  
HETATM   75  C53 UNL     1       5.691   1.479   2.806  1.00  0.00           C  
HETATM   76  O23 UNL     1       5.948   2.587   3.646  1.00  0.00           O  
HETATM   77  H1  UNL     1       4.219   3.658   2.845  1.00  0.00           H  
HETATM   78  H2  UNL     1       3.642   3.644   1.152  1.00  0.00           H  
HETATM   79  H3  UNL     1       5.415   3.964   1.560  1.00  0.00           H  
HETATM   80  H4  UNL     1       3.723   1.442   2.046  1.00  0.00           H  
HETATM   81  H5  UNL     1       4.916  -0.422   1.291  1.00  0.00           H  
HETATM   82  H6  UNL     1       4.406  -1.864   0.379  1.00  0.00           H  
HETATM   83  H7  UNL     1       3.701  -1.217  -2.484  1.00  0.00           H  
HETATM   84  H8  UNL     1       1.932  -0.554  -2.671  1.00  0.00           H  
HETATM   85  H9  UNL     1      -0.111  -1.424  -3.132  1.00  0.00           H  
HETATM   86  H10 UNL     1       0.925  -2.758  -2.662  1.00  0.00           H  
HETATM   87  H11 UNL     1      -0.339  -3.181  -0.763  1.00  0.00           H  
HETATM   88  H12 UNL     1      -1.576  -2.647  -1.878  1.00  0.00           H  
HETATM   89  H13 UNL     1       0.071  -0.972   1.622  1.00  0.00           H  
HETATM   90  H14 UNL     1       0.524  -2.404   0.726  1.00  0.00           H  
HETATM   91  H15 UNL     1      -1.034  -2.471   1.431  1.00  0.00           H  
HETATM   92  H16 UNL     1      -0.846   0.043  -1.951  1.00  0.00           H  
HETATM   93  H17 UNL     1      -0.823   2.155  -0.931  1.00  0.00           H  
HETATM   94  H18 UNL     1      -1.114   1.535   0.688  1.00  0.00           H  
HETATM   95  H19 UNL     1      -3.279   1.962  -0.180  1.00  0.00           H  
HETATM   96  H20 UNL     1      -2.790   1.608  -1.826  1.00  0.00           H  
HETATM   97  H21 UNL     1      -3.591  -1.676  -2.285  1.00  0.00           H  
HETATM   98  H22 UNL     1      -2.986  -0.117  -2.893  1.00  0.00           H  
HETATM   99  H23 UNL     1      -4.645  -0.221  -2.470  1.00  0.00           H  
HETATM  100  H24 UNL     1      -2.899  -2.153  -0.175  1.00  0.00           H  
HETATM  101  H25 UNL     1      -1.821  -0.855   2.177  1.00  0.00           H  
HETATM  102  H26 UNL     1      -3.247  -1.859   2.027  1.00  0.00           H  
HETATM  103  H27 UNL     1      -3.710   0.020   3.112  1.00  0.00           H  
HETATM  104  H28 UNL     1      -2.973   1.184   2.056  1.00  0.00           H  
HETATM  105  H29 UNL     1      -5.520  -0.402   1.888  1.00  0.00           H  
HETATM  106  H30 UNL     1      -4.854   2.476   1.535  1.00  0.00           H  
HETATM  107  H31 UNL     1      -6.211   2.098   4.729  1.00  0.00           H  
HETATM  108  H32 UNL     1      -5.693   0.487   4.269  1.00  0.00           H  
HETATM  109  H33 UNL     1      -4.698   2.009   3.848  1.00  0.00           H  
HETATM  110  H34 UNL     1      -7.607   0.362   3.428  1.00  0.00           H  
HETATM  111  H35 UNL     1      -8.067   3.063   1.971  1.00  0.00           H  
HETATM  112  H36 UNL     1      -7.799   2.871   3.692  1.00  0.00           H  
HETATM  113  H37 UNL     1      -5.691   4.484   2.051  1.00  0.00           H  
HETATM  114  H38 UNL     1      -7.199   4.701   4.667  1.00  0.00           H  
HETATM  115  H39 UNL     1      -5.989   7.459   2.351  1.00  0.00           H  
HETATM  116  H40 UNL     1      -6.234   8.323   3.875  1.00  0.00           H  
HETATM  117  H41 UNL     1      -7.479   7.155   3.331  1.00  0.00           H  
HETATM  118  H42 UNL     1      -3.773   7.048   3.936  1.00  0.00           H  
HETATM  119  H43 UNL     1      -3.815   5.213   4.143  1.00  0.00           H  
HETATM  120  H44 UNL     1      -4.252   6.027   2.534  1.00  0.00           H  
HETATM  121  H45 UNL     1      -5.550   7.511   5.573  1.00  0.00           H  
HETATM  122  H46 UNL     1      -6.335   0.351  -1.555  1.00  0.00           H  
HETATM  123  H47 UNL     1      -4.970   1.491  -1.548  1.00  0.00           H  
HETATM  124  H48 UNL     1      -6.498  -1.277   0.245  1.00  0.00           H  
HETATM  125  H49 UNL     1      -5.064  -2.232   0.539  1.00  0.00           H  
HETATM  126  H50 UNL     1      -6.528  -3.331  -0.058  1.00  0.00           H  
HETATM  127  H51 UNL     1      -9.469  -4.046  -1.919  1.00  0.00           H  
HETATM  128  H52 UNL     1      -7.644  -4.975   0.354  1.00  0.00           H  
HETATM  129  H53 UNL     1      -9.178  -4.094   0.487  1.00  0.00           H  
HETATM  130  H54 UNL     1      -9.447  -6.393   0.701  1.00  0.00           H  
HETATM  131  H55 UNL     1      -8.411  -5.250  -3.456  1.00  0.00           H  
HETATM  132  H56 UNL     1      -9.059  -6.891  -2.311  1.00  0.00           H  
HETATM  133  H57 UNL     1      -6.253  -4.664  -3.762  1.00  0.00           H  
HETATM  134  H58 UNL     1      -5.320  -6.545  -3.712  1.00  0.00           H  
HETATM  135  H59 UNL     1      -5.580  -5.221  -0.828  1.00  0.00           H  
HETATM  136  H60 UNL     1      -4.429  -3.862  -3.025  1.00  0.00           H  
HETATM  137  H61 UNL     1       2.377   1.415   0.083  1.00  0.00           H  
HETATM  138  H62 UNL     1       0.869   1.156   0.922  1.00  0.00           H  
HETATM  139  H63 UNL     1       2.163  -0.174   0.802  1.00  0.00           H  
HETATM  140  H64 UNL     1       1.977   1.359  -2.494  1.00  0.00           H  
HETATM  141  H65 UNL     1       0.210   1.547  -2.576  1.00  0.00           H  
HETATM  142  H66 UNL     1       1.215   2.395  -1.268  1.00  0.00           H  
HETATM  143  H67 UNL     1       4.607  -4.115  -3.601  1.00  0.00           H  
HETATM  144  H68 UNL     1       4.515  -2.356  -3.827  1.00  0.00           H  
HETATM  145  H69 UNL     1       6.649  -2.218  -2.878  1.00  0.00           H  
HETATM  146  H70 UNL     1       7.486  -4.154  -3.075  1.00  0.00           H  
HETATM  147  H71 UNL     1       6.762  -2.354  -0.532  1.00  0.00           H  
HETATM  148  H72 UNL     1       6.109  -4.610  -0.639  1.00  0.00           H  
HETATM  149  H73 UNL     1       7.283  -0.803   1.152  1.00  0.00           H  
HETATM  150  H74 UNL     1       8.651  -0.920   0.142  1.00  0.00           H  
HETATM  151  H75 UNL     1      10.753   2.407   0.211  1.00  0.00           H  
HETATM  152  H76 UNL     1      11.859   0.411  -1.783  1.00  0.00           H  
HETATM  153  H77 UNL     1      12.434   2.078  -1.578  1.00  0.00           H  
HETATM  154  H78 UNL     1      13.089  -0.052  -0.081  1.00  0.00           H  
HETATM  155  H79 UNL     1       8.882   2.651  -1.194  1.00  0.00           H  
HETATM  156  H80 UNL     1      11.058   3.601  -1.707  1.00  0.00           H  
HETATM  157  H81 UNL     1      10.194   0.760  -3.242  1.00  0.00           H  
HETATM  158  H82 UNL     1       8.536   2.573  -3.504  1.00  0.00           H  
HETATM  159  H83 UNL     1       7.717  -0.221  -2.128  1.00  0.00           H  
HETATM  160  H84 UNL     1       9.668  -1.236  -3.112  1.00  0.00           H  
HETATM  161  H85 UNL     1       7.420   0.302   3.090  1.00  0.00           H  
HETATM  162  H86 UNL     1       7.757   2.690   1.512  1.00  0.00           H  
HETATM  163  H87 UNL     1       5.258   0.713   3.501  1.00  0.00           H  
HETATM  164  H88 UNL     1       6.895   2.758   3.761  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3   75   80
CONECT    3    4
CONECT    4    5   60   81
CONECT    5    6
CONECT    6    7   58   82
CONECT    7    8   54   83
CONECT    8    9
CONECT    9   10   51   84
CONECT   10   11   85   86
CONECT   11   12   87   88
CONECT   12   13   14   19
CONECT   13   89   90   91
CONECT   14   15   51   92
CONECT   15   16   93   94
CONECT   16   17   95   96
CONECT   17   18   19   37
CONECT   18   97   98   99
CONECT   19   20  100
CONECT   20   21  101  102
CONECT   21   22  103  104
CONECT   22   23   37  105
CONECT   23   24   34  106
CONECT   24   25   26   27
CONECT   25  107  108  109
CONECT   26  110
CONECT   27   28  111  112
CONECT   28   29   29  113
CONECT   29   30  114
CONECT   30   31   32   33
CONECT   31  115  116  117
CONECT   32  118  119  120
CONECT   33  121
CONECT   34   35   35   36
CONECT   36   37  122  123
CONECT   37   38
CONECT   38   39  124  125
CONECT   39   40
CONECT   40   41   49  126
CONECT   41   42
CONECT   42   43   45  127
CONECT   43   44  128  129
CONECT   44  130
CONECT   45   46   47  131
CONECT   46  132
CONECT   47   48   49  133
CONECT   48  134
CONECT   49   50  135
CONECT   50  136
CONECT   51   52   53
CONECT   52  137  138  139
CONECT   53  140  141  142
CONECT   54   55
CONECT   55   56  143  144
CONECT   56   57   58  145
CONECT   57  146
CONECT   58   59  147
CONECT   59  148
CONECT   60   61   73  149
CONECT   61   62
CONECT   62   63   71  150
CONECT   63   64
CONECT   64   65   67  151
CONECT   65   66  152  153
CONECT   66  154
CONECT   67   68   69  155
CONECT   68  156
CONECT   69   70   71  157
CONECT   70  158
CONECT   71   72  159
CONECT   72  160
CONECT   73   74   75  161
CONECT   74  162
CONECT   75   76  163
CONECT   76  164
END
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SMILES for HMDB0040662 (Hoduloside X)

CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(CO)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
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INCHI for HMDB0040662 (Hoduloside X)

InChI=1S/C53H88O23/c1-23-33(58)39(64)43(75-45-41(66)38(63)36(61)28(20-55)73-45)47(71-23)76-42-34(59)26(57)21-69-46(42)74-31-13-16-50(6)29(49(31,4)5)12-17-51(7)30(50)11-10-24-32(52(8,68)15-9-14-48(2,3)67)25(56)18-53(24,51)22-70-44-40(65)37(62)35(60)27(19-54)72-44/h9,14,23-24,26-47,54-55,57-68H,10-13,15-22H2,1-8H3/b14-9+
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC53H88O23
Average Molecular Weight1093.252
Monoisotopic Molecular Weight1092.571639122
IUPAC Name5-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one
Traditional Name5-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one
CAS Registry Number154971-14-9
SMILES
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(CO)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C53H88O23/c1-23-33(58)39(64)43(75-45-41(66)38(63)36(61)28(20-55)73-45)47(71-23)76-42-34(59)26(57)21-69-46(42)74-31-13-16-50(6)29(49(31,4)5)12-17-51(7)30(50)11-10-24-32(52(8,68)15-9-14-48(2,3)67)25(56)18-53(24,51)22-70-44-40(65)37(62)35(60)27(19-54)72-44/h9,14,23-24,26-47,54-55,57-68H,10-13,15-22H2,1-8H3/b14-9+
InChI KeyMCLHEEFYPPASJO-NTEUORMPSA-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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.43 g/LALOGPS
logP0.09ALOGPS
logP-2ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area374.13 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity262.1 m³·mol⁻¹ChemAxon
Polarizability115.43 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-353.09730932474
DeepCCS[M+Na]+327.11830932474
AllCCS[M+H]+323.132859911
AllCCS[M+H-H2O]+323.432859911
AllCCS[M+NH4]+322.832859911
AllCCS[M+Na]+322.732859911
AllCCS[M-H]-297.532859911
AllCCS[M+Na-2H]-304.132859911
AllCCS[M+HCOO]-311.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 10V, Positive-QTOFsplash10-07e0-9000007625-43d0b566d881f2848d4d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 20V, Positive-QTOFsplash10-029i-2100209604-7c5282c38dbc706b04942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 40V, Positive-QTOFsplash10-0hg9-3300109502-98ed8c0421840040ba282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 10V, Negative-QTOFsplash10-02l3-9302004414-847f36f365ee08d9a9602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 20V, Negative-QTOFsplash10-020r-7903005504-a6578605444ebc9f98d02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 40V, Negative-QTOFsplash10-0h00-3900006100-94c2287b9e40a64aae352017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 10V, Negative-QTOFsplash10-00kf-9000001402-059b3e0483703147eda52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 20V, Negative-QTOFsplash10-015c-9000000200-49680ef22ba72c4ea51d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 40V, Negative-QTOFsplash10-0a59-9500012402-d7f3da1fc68161d3667e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 10V, Positive-QTOFsplash10-0a4j-9001001032-588a2c20ae574b25c36e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 20V, Positive-QTOFsplash10-07be-9711518324-631509bac7d5112cc5242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside X 40V, Positive-QTOFsplash10-000f-9200101000-19342d3a7fa98654a7422021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB020457
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752896
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.