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Showing metabocard for Hoduloside IX (HMDB0040661)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:13:43 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040661
Secondary Accession Numbers
  • HMDB40661
Metabolite Identification
Common NameHoduloside IX
DescriptionCryptocapsone belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Cryptocapsone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863574
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040661 (Hoduloside IX)


  Mrv0541 05061312012D          

 74 81  0  0  0  0            999 V2000
    2.1091    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0923    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4574    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -2.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826   -0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9261    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3968    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0040661 (Hoduloside IX)

HMDB0040661
     RDKit          3D
Hoduloside IX
160167  0  0  0  0  0  0  0  0999 V2000
   -1.2487   -1.6982    7.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.1975    6.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -2.5233    5.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.3996    4.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -0.5102    5.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -0.3505    4.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    1.1034    4.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    1.6499    3.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    2.2209    2.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    1.3946    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    2.0952   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    3.4992   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    4.3644   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    4.0364    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    3.7388    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    2.8544    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    3.3675   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    4.6432   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    3.7375   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    3.2944   -2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    2.1343   -3.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.6775   -3.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.5911   -4.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3636    3.6581    2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    4.4600    2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6126    1.4459    6.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2353    0.2363    3.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.4784    5.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040661 (Hoduloside IX)


  Mrv0541 05061312012D          

 74 81  0  0  0  0            999 V2000
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 74 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040661

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3/b14-9+

> <INCHI_KEY>
APVZJAWOWWMSMG-NTEUORMPSA-N

> <FORMULA>
C52H86O22

> <MOLECULAR_WEIGHT>
1063.226

> <EXACT_MASS>
1062.561074436

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
114.04403286594916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-1.332677500333335

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.190899651830867

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754169602288462

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486679484627986

> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000015

> <JCHEM_REFRACTIVITY>
256.1416000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040661 (Hoduloside IX)

HMDB0040661
     RDKit          3D
Hoduloside IX
160167  0  0  0  0  0  0  0  0999 V2000
   -1.2487   -1.6982    7.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.1975    6.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -2.5233    5.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.3996    4.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -0.5102    5.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -0.3505    4.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    1.1034    4.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    1.6499    3.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    2.2209    2.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    1.3946    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    2.0952   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    3.4992   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    4.3644   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    4.0364    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    3.7388    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    2.8544    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    3.3675   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    4.6432   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    3.7375   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    3.2944   -2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    2.1343   -3.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.6775   -3.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.5911   -4.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011    0.3193   -5.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -0.8684   -4.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4405   -6.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -0.2126   -5.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -1.5221   -6.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -2.6540   -5.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -3.9325   -6.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -4.7193   -6.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -4.8135   -6.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -3.8161   -7.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.2800   -4.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0816   -4.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    3.3492   -3.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.5189   -2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.7591   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.9309   -2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    0.2299   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -1.0793   -1.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -2.0581   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -2.4529   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -2.9122    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -3.2910    1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -2.5182    2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -2.8692    3.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -4.2539    4.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -4.2494    4.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -5.2281    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822   -5.2072    3.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -4.7569    1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -4.9362    2.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -1.7969   -2.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -2.8719   -2.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -0.5511   -2.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -0.0844   -3.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    0.5060   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    1.0034   -0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    3.6581    2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    4.4600    2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    4.1145    3.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    1.7960    5.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    1.4459    6.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    0.1931    6.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -0.2862    7.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -0.8771    5.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439   -1.9947    5.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.8658    4.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    0.2363    3.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.4784    5.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    0.9001    5.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -1.3403    6.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -0.4646    7.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -0.6368    7.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -1.7684    8.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -2.3554    7.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -3.1924    6.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -1.8012    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.9826    3.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    1.2076    4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    2.1225    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    0.6425    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    0.6871    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    1.9836   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    1.4598   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    3.8250   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    4.8308   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    5.2442    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    5.1677    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    4.6308    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    3.1586    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    1.8400    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    2.8922    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    5.1682   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    4.4316   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    5.3586   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    4.8791   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    3.0558   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    4.1553   -3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    1.2186   -3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    2.3115   -4.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    0.6437   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    2.3242   -5.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.1470   -3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -1.7381   -5.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.8205   -4.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    1.4024   -6.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0658   -5.4898   -6.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -5.2545   -5.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -5.8819   -6.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -4.5625   -6.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -4.5940   -5.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -4.7562   -8.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    3.8457   -2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    4.0252   -3.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    1.1090   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    2.5252   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    0.6049   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -2.9734   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -3.2585   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -1.6162    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -3.1256    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -2.8471    3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -2.1625    4.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511   -4.5233    5.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8601   -6.2603    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -5.7513    3.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -5.2855    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -4.1948    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -1.8230   -3.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949   -3.6991   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.8388   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    0.2433   -4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    1.3965   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.7215   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072    4.2383    3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906    5.5494    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    4.0937    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    3.2674    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    4.5440    4.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    4.9562    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3893    2.2568    6.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    1.3088    7.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    0.3293    5.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626   -0.8421    6.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.2259    6.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -2.0821    4.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.6348    3.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    0.9439    3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -0.5969    4.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.0590    6.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -1.9423    6.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -0.5349    8.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0040661 (Hoduloside IX)

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       3.937   3.696   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.572   3.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.387   2.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.266  -5.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.287  -5.181   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.608  -0.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.262  -0.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.083   3.039   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.529   4.350   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.274   1.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.941   0.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.943  -4.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.941  -1.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.560   3.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.023   4.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.274  -0.921   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.276  -3.229   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.074  -1.393   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.844 -12.825   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.607  -3.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.011  -7.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.771  -2.449   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.271   2.927   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.608   0.622   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.978  -0.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.437 -12.199   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.606  -1.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.256  -7.044   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.609  -3.230   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.942  -0.920   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.942  -3.232   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.072   1.099   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.604   3.697   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.275 -10.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.940  -0.924   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.664  -7.670   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.939   2.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.909  -6.764   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.520  -9.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.747  -5.232   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.939   1.388   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.274  -1.693   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.927 -10.387   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.340  -4.607   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.606   0.617   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.274  -3.233   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.066   3.527   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.276  -4.001   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.608  -1.690   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.276  -1.689   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.548   2.563   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.609  -0.918   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.518  -0.146   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.191 -13.105   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.272  -0.925   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.603   5.237   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.868 -10.042   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.939   0.616   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.825  -9.201   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.272   3.699   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.316  -7.389   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.358  -8.230   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      18.992  -4.326   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.273   0.619   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      20.745   5.033   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      18.012   2.088   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.089 -11.919   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       3.941  -4.004   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.173  -9.481   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      16.178  -3.075   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.272   1.387   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      15.094  -5.512   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.609  -4.003   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.607  -0.923   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   47                                                            
CONECT    3   47                                                            
CONECT    4   48                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8   51                                                            
CONECT    9   14   15                                                       
CONECT   10   11   24                                                       
CONECT   11   10   30                                                       
CONECT   12   17   29                                                       
CONECT   13   16   31                                                       
CONECT   14    9   47                                                       
CONECT   15    9   51                                                       
CONECT   16   13   49                                                       
CONECT   17   12   50                                                       
CONECT   18   25   52                                                       
CONECT   19   26   67                                                       
CONECT   20   27   68                                                       
CONECT   21   28   69                                                       
CONECT   22   52   70                                                       
CONECT   23    1   33   71                                                  
CONECT   24   10   32   52                                                  
CONECT   25   18   32   53                                                  
CONECT   26   19   34   54                                                  
CONECT   27   20   35   55                                                  
CONECT   28   21   36   72                                                  
CONECT   29   12   48   49                                                  
CONECT   30   11   49   50                                                  
CONECT   31   13   48   73                                                  
CONECT   32   24   25   51                                                  
CONECT   33   23   37   56                                                  
CONECT   34   26   39   57                                                  
CONECT   35   27   42   58                                                  
CONECT   36   28   38   59                                                  
CONECT   37   33   41   60                                                  
CONECT   38   36   40   61                                                  
CONECT   39   34   43   62                                                  
CONECT   40   38   44   63                                                  
CONECT   41   37   45   64                                                  
CONECT   42   35   46   74                                                  
CONECT   43   39   67   69                                                  
CONECT   44   40   70   72                                                  
CONECT   45   41   71   74                                                  
CONECT   46   42   68   73                                                  
CONECT   47    2    3   14   65                                             
CONECT   48    4    5   29   31                                             
CONECT   49    6   16   29   30                                             
CONECT   50    7   17   30   52                                             
CONECT   51    8   15   32   66                                             
CONECT   52   18   22   24   50                                             
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   47                                                            
CONECT   66   51                                                            
CONECT   67   19   43                                                       
CONECT   68   20   46                                                       
CONECT   69   21   43                                                       
CONECT   70   22   44                                                       
CONECT   71   23   45                                                       
CONECT   72   28   44                                                       
CONECT   73   31   46                                                       
CONECT   74   42   45                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  162    0
END
Download

3D PDB for HMDB0040661 (Hoduloside IX)

COMPND    HMDB0040661
HETATM    1  C1  UNL     1      -1.249  -1.698   7.637  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.311  -2.198   6.523  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.994  -2.523   5.387  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.289  -1.400   4.617  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.109  -0.510   5.247  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.364  -0.350   4.653  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.665   1.103   4.378  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.928   1.650   3.362  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.682   2.221   2.340  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.491   1.395   1.098  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.496   2.095  -0.193  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.995   3.499  -0.263  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.190   4.364  -0.661  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.502   4.036   1.056  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.055   3.739   1.299  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.388   2.854   0.293  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.590   3.368  -1.146  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.303   4.643  -1.090  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.968   3.737  -1.385  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.614   3.294  -2.655  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.037   2.134  -3.346  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.667   1.677  -3.060  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.066   1.591  -4.396  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.101   0.319  -5.094  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.725  -0.868  -4.410  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.714   0.440  -6.378  1.00  0.00           O  
HETATM   27  C23 UNL     1      -1.281  -0.213  -5.465  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.143  -1.522  -6.192  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.672  -2.654  -5.750  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.539  -3.933  -6.454  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.314  -4.719  -6.037  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.753  -4.814  -6.125  1.00  0.00           C  
HETATM   33  O5  UNL     1      -1.513  -3.816  -7.843  1.00  0.00           O  
HETATM   34  C29 UNL     1       1.324   2.280  -4.115  1.00  0.00           C  
HETATM   35  O6  UNL     1       2.425   2.082  -4.531  1.00  0.00           O  
HETATM   36  C30 UNL     1       0.939   3.349  -3.144  1.00  0.00           C  
HETATM   37  C31 UNL     1       0.152   2.519  -2.139  1.00  0.00           C  
HETATM   38  C32 UNL     1       1.215   1.759  -1.377  1.00  0.00           C  
HETATM   39  O7  UNL     1       2.000   0.931  -2.164  1.00  0.00           O  
HETATM   40  C33 UNL     1       2.950   0.230  -1.396  1.00  0.00           C  
HETATM   41  O8  UNL     1       2.533  -1.079  -1.357  1.00  0.00           O  
HETATM   42  C34 UNL     1       3.426  -2.058  -1.609  1.00  0.00           C  
HETATM   43  C35 UNL     1       4.126  -2.453  -0.344  1.00  0.00           C  
HETATM   44  O9  UNL     1       3.188  -2.912   0.594  1.00  0.00           O  
HETATM   45  C36 UNL     1       3.825  -3.291   1.767  1.00  0.00           C  
HETATM   46  O10 UNL     1       3.409  -2.518   2.854  1.00  0.00           O  
HETATM   47  C37 UNL     1       4.232  -2.869   3.929  1.00  0.00           C  
HETATM   48  C38 UNL     1       3.803  -4.254   4.373  1.00  0.00           C  
HETATM   49  O11 UNL     1       2.403  -4.249   4.442  1.00  0.00           O  
HETATM   50  C39 UNL     1       4.203  -5.228   3.287  1.00  0.00           C  
HETATM   51  O12 UNL     1       5.582  -5.207   3.073  1.00  0.00           O  
HETATM   52  C40 UNL     1       3.563  -4.757   1.993  1.00  0.00           C  
HETATM   53  O13 UNL     1       2.182  -4.936   2.073  1.00  0.00           O  
HETATM   54  C41 UNL     1       4.383  -1.797  -2.725  1.00  0.00           C  
HETATM   55  O14 UNL     1       5.302  -2.872  -2.721  1.00  0.00           O  
HETATM   56  C42 UNL     1       5.134  -0.551  -2.424  1.00  0.00           C  
HETATM   57  O15 UNL     1       5.775  -0.084  -3.595  1.00  0.00           O  
HETATM   58  C43 UNL     1       4.352   0.506  -1.741  1.00  0.00           C  
HETATM   59  O16 UNL     1       5.061   1.003  -0.617  1.00  0.00           O  
HETATM   60  C44 UNL     1      -3.364   3.658   2.220  1.00  0.00           C  
HETATM   61  C45 UNL     1      -4.659   4.460   2.319  1.00  0.00           C  
HETATM   62  C46 UNL     1      -2.577   4.114   3.466  1.00  0.00           C  
HETATM   63  O17 UNL     1      -3.550   1.796   5.602  1.00  0.00           O  
HETATM   64  C47 UNL     1      -4.613   1.446   6.409  1.00  0.00           C  
HETATM   65  C48 UNL     1      -5.335   0.193   6.025  1.00  0.00           C  
HETATM   66  O18 UNL     1      -6.103  -0.286   7.126  1.00  0.00           O  
HETATM   67  C49 UNL     1      -4.382  -0.877   5.628  1.00  0.00           C  
HETATM   68  O19 UNL     1      -5.044  -1.995   5.098  1.00  0.00           O  
HETATM   69  C50 UNL     1       0.002  -0.866   4.093  1.00  0.00           C  
HETATM   70  O20 UNL     1      -0.235   0.236   3.291  1.00  0.00           O  
HETATM   71  C51 UNL     1       0.971  -0.478   5.175  1.00  0.00           C  
HETATM   72  O21 UNL     1       0.882   0.900   5.480  1.00  0.00           O  
HETATM   73  C52 UNL     1       0.890  -1.340   6.388  1.00  0.00           C  
HETATM   74  O22 UNL     1       0.894  -0.465   7.502  1.00  0.00           O  
HETATM   75  H1  UNL     1      -1.449  -0.637   7.475  1.00  0.00           H  
HETATM   76  H2  UNL     1      -0.686  -1.768   8.614  1.00  0.00           H  
HETATM   77  H3  UNL     1      -2.117  -2.355   7.730  1.00  0.00           H  
HETATM   78  H4  UNL     1       0.055  -3.192   6.947  1.00  0.00           H  
HETATM   79  H5  UNL     1      -1.860  -1.801   3.729  1.00  0.00           H  
HETATM   80  H6  UNL     1      -3.420  -0.983   3.748  1.00  0.00           H  
HETATM   81  H7  UNL     1      -4.732   1.208   4.108  1.00  0.00           H  
HETATM   82  H8  UNL     1      -4.750   2.123   2.714  1.00  0.00           H  
HETATM   83  H9  UNL     1      -4.347   0.643   1.117  1.00  0.00           H  
HETATM   84  H10 UNL     1      -2.623   0.687   1.188  1.00  0.00           H  
HETATM   85  H11 UNL     1      -4.526   1.984  -0.645  1.00  0.00           H  
HETATM   86  H12 UNL     1      -2.872   1.460  -0.895  1.00  0.00           H  
HETATM   87  H13 UNL     1      -5.137   3.825  -0.668  1.00  0.00           H  
HETATM   88  H14 UNL     1      -4.079   4.831  -1.670  1.00  0.00           H  
HETATM   89  H15 UNL     1      -4.307   5.244   0.009  1.00  0.00           H  
HETATM   90  H16 UNL     1      -2.561   5.168   1.010  1.00  0.00           H  
HETATM   91  H17 UNL     1      -0.423   4.631   1.483  1.00  0.00           H  
HETATM   92  H18 UNL     1      -0.978   3.159   2.266  1.00  0.00           H  
HETATM   93  H19 UNL     1      -0.720   1.840   0.432  1.00  0.00           H  
HETATM   94  H20 UNL     1       0.689   2.892   0.573  1.00  0.00           H  
HETATM   95  H21 UNL     1       0.310   5.168  -2.055  1.00  0.00           H  
HETATM   96  H22 UNL     1       1.274   4.432  -0.649  1.00  0.00           H  
HETATM   97  H23 UNL     1      -0.224   5.359  -0.391  1.00  0.00           H  
HETATM   98  H24 UNL     1      -2.005   4.879  -1.419  1.00  0.00           H  
HETATM   99  H25 UNL     1      -3.714   3.056  -2.496  1.00  0.00           H  
HETATM  100  H26 UNL     1      -2.705   4.155  -3.394  1.00  0.00           H  
HETATM  101  H27 UNL     1      -2.711   1.219  -3.233  1.00  0.00           H  
HETATM  102  H28 UNL     1      -2.148   2.311  -4.462  1.00  0.00           H  
HETATM  103  H29 UNL     1      -0.647   0.644  -2.612  1.00  0.00           H  
HETATM  104  H30 UNL     1      -0.435   2.324  -5.131  1.00  0.00           H  
HETATM  105  H31 UNL     1       0.182  -1.147  -3.488  1.00  0.00           H  
HETATM  106  H32 UNL     1       0.561  -1.738  -5.117  1.00  0.00           H  
HETATM  107  H33 UNL     1       1.790  -0.821  -4.253  1.00  0.00           H  
HETATM  108  H34 UNL     1       0.917   1.402  -6.501  1.00  0.00           H  
HETATM  109  H35 UNL     1      -1.896   0.516  -6.012  1.00  0.00           H  
HETATM  110  H36 UNL     1      -1.753  -0.472  -4.486  1.00  0.00           H  
HETATM  111  H37 UNL     1      -0.586  -1.547  -7.117  1.00  0.00           H  
HETATM  112  H38 UNL     1      -2.245  -2.646  -4.804  1.00  0.00           H  
HETATM  113  H39 UNL     1       0.577  -4.085  -5.884  1.00  0.00           H  
HETATM  114  H40 UNL     1      -0.066  -5.490  -6.796  1.00  0.00           H  
HETATM  115  H41 UNL     1      -0.482  -5.255  -5.078  1.00  0.00           H  
HETATM  116  H42 UNL     1      -2.466  -5.882  -6.157  1.00  0.00           H  
HETATM  117  H43 UNL     1      -3.584  -4.562  -6.795  1.00  0.00           H  
HETATM  118  H44 UNL     1      -3.051  -4.594  -5.074  1.00  0.00           H  
HETATM  119  H45 UNL     1      -1.601  -4.756  -8.195  1.00  0.00           H  
HETATM  120  H46 UNL     1       1.806   3.846  -2.704  1.00  0.00           H  
HETATM  121  H47 UNL     1       0.270   4.025  -3.718  1.00  0.00           H  
HETATM  122  H48 UNL     1       0.829   1.109  -0.577  1.00  0.00           H  
HETATM  123  H49 UNL     1       1.935   2.525  -1.002  1.00  0.00           H  
HETATM  124  H50 UNL     1       2.774   0.605  -0.338  1.00  0.00           H  
HETATM  125  H51 UNL     1       2.837  -2.973  -1.922  1.00  0.00           H  
HETATM  126  H52 UNL     1       4.888  -3.259  -0.495  1.00  0.00           H  
HETATM  127  H53 UNL     1       4.656  -1.616   0.153  1.00  0.00           H  
HETATM  128  H54 UNL     1       4.932  -3.126   1.615  1.00  0.00           H  
HETATM  129  H55 UNL     1       5.307  -2.847   3.644  1.00  0.00           H  
HETATM  130  H56 UNL     1       4.043  -2.163   4.755  1.00  0.00           H  
HETATM  131  H57 UNL     1       4.251  -4.523   5.354  1.00  0.00           H  
HETATM  132  H58 UNL     1       2.074  -4.025   5.357  1.00  0.00           H  
HETATM  133  H59 UNL     1       3.860  -6.260   3.488  1.00  0.00           H  
HETATM  134  H60 UNL     1       6.048  -5.751   3.760  1.00  0.00           H  
HETATM  135  H61 UNL     1       3.998  -5.286   1.112  1.00  0.00           H  
HETATM  136  H62 UNL     1       1.672  -4.195   1.696  1.00  0.00           H  
HETATM  137  H63 UNL     1       3.893  -1.823  -3.705  1.00  0.00           H  
HETATM  138  H64 UNL     1       4.895  -3.699  -3.083  1.00  0.00           H  
HETATM  139  H65 UNL     1       5.999  -0.839  -1.753  1.00  0.00           H  
HETATM  140  H66 UNL     1       5.136   0.243  -4.257  1.00  0.00           H  
HETATM  141  H67 UNL     1       4.351   1.396  -2.441  1.00  0.00           H  
HETATM  142  H68 UNL     1       6.001   0.722  -0.739  1.00  0.00           H  
HETATM  143  H69 UNL     1      -5.007   4.238   3.383  1.00  0.00           H  
HETATM  144  H70 UNL     1      -4.491   5.549   2.342  1.00  0.00           H  
HETATM  145  H71 UNL     1      -5.466   4.094   1.697  1.00  0.00           H  
HETATM  146  H72 UNL     1      -2.069   3.267   3.910  1.00  0.00           H  
HETATM  147  H73 UNL     1      -3.243   4.544   4.242  1.00  0.00           H  
HETATM  148  H74 UNL     1      -1.887   4.956   3.199  1.00  0.00           H  
HETATM  149  H75 UNL     1      -5.389   2.257   6.450  1.00  0.00           H  
HETATM  150  H76 UNL     1      -4.292   1.309   7.473  1.00  0.00           H  
HETATM  151  H77 UNL     1      -6.098   0.329   5.220  1.00  0.00           H  
HETATM  152  H78 UNL     1      -6.863  -0.842   6.801  1.00  0.00           H  
HETATM  153  H79 UNL     1      -3.874  -1.226   6.561  1.00  0.00           H  
HETATM  154  H80 UNL     1      -4.914  -2.082   4.119  1.00  0.00           H  
HETATM  155  H81 UNL     1       0.473  -1.635   3.427  1.00  0.00           H  
HETATM  156  H82 UNL     1       0.445   0.944   3.364  1.00  0.00           H  
HETATM  157  H83 UNL     1       1.999  -0.597   4.742  1.00  0.00           H  
HETATM  158  H84 UNL     1       0.370   1.059   6.298  1.00  0.00           H  
HETATM  159  H85 UNL     1       1.830  -1.942   6.518  1.00  0.00           H  
HETATM  160  H86 UNL     1       1.697  -0.535   8.040  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   73   78
CONECT    3    4
CONECT    4    5   69   79
CONECT    5    6
CONECT    6    7   67   80
CONECT    7    8   63   81
CONECT    8    9
CONECT    9   10   60   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   14   19
CONECT   13   87   88   89
CONECT   14   15   60   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   19   37
CONECT   18   95   96   97
CONECT   19   20   98
CONECT   20   21   99  100
CONECT   21   22  101  102
CONECT   22   23   37  103
CONECT   23   24   34  104
CONECT   24   25   26   27
CONECT   25  105  106  107
CONECT   26  108
CONECT   27   28  109  110
CONECT   28   29   29  111
CONECT   29   30  112
CONECT   30   31   32   33
CONECT   31  113  114  115
CONECT   32  116  117  118
CONECT   33  119
CONECT   34   35   35   36
CONECT   36   37  120  121
CONECT   37   38
CONECT   38   39  122  123
CONECT   39   40
CONECT   40   41   58  124
CONECT   41   42
CONECT   42   43   54  125
CONECT   43   44  126  127
CONECT   44   45
CONECT   45   46   52  128
CONECT   46   47
CONECT   47   48  129  130
CONECT   48   49   50  131
CONECT   49  132
CONECT   50   51   52  133
CONECT   51  134
CONECT   52   53  135
CONECT   53  136
CONECT   54   55   56  137
CONECT   55  138
CONECT   56   57   58  139
CONECT   57  140
CONECT   58   59  141
CONECT   59  142
CONECT   60   61   62
CONECT   61  143  144  145
CONECT   62  146  147  148
CONECT   63   64
CONECT   64   65  149  150
CONECT   65   66   67  151
CONECT   66  152
CONECT   67   68  153
CONECT   68  154
CONECT   69   70   71  155
CONECT   70  156
CONECT   71   72   73  157
CONECT   72  158
CONECT   73   74  159
CONECT   74  160
END
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SMILES for HMDB0040661 (Hoduloside IX)

CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O
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INCHI for HMDB0040661 (Hoduloside IX)

InChI=1S/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3/b14-9+
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC52H86O22
Average Molecular Weight1063.226
Monoisotopic Molecular Weight1062.561074436
IUPAC Name5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one
Traditional Name5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one
CAS Registry Number154971-13-8
SMILES
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3/b14-9+
InChI KeyAPVZJAWOWWMSMG-NTEUORMPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
Alternative Parents
Substituents
  • Xanthophyll
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 Solubility0.91 g/LALOGPS
logP0.18ALOGPS
logP-1.3ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area353.9 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity256.14 m³·mol⁻¹ChemAxon
Polarizability114.04 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]-345.70830932474
DeepCCS[M+Na]+319.72830932474
AllCCS[M+H]+319.432859911
AllCCS[M+H-H2O]+319.732859911
AllCCS[M+NH4]+319.132859911
AllCCS[M+Na]+319.032859911
AllCCS[M-H]-288.132859911
AllCCS[M+Na-2H]-294.832859911
AllCCS[M+HCOO]-302.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 10V, Positive-QTOFsplash10-00kb-8100000951-5373561b6b97f8ed76e32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 20V, Positive-QTOFsplash10-014j-1200203931-ead58e4372b73f20c8792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 40V, Positive-QTOFsplash10-00kk-2400102940-75a06554d970dcecd3282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 10V, Negative-QTOFsplash10-03ed-9620001534-c08078d9ab08ac73b7092017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 20V, Negative-QTOFsplash10-01pn-3910000421-f981a5a678f5af31b1992017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 40V, Negative-QTOFsplash10-01qc-6920000500-6b0ffe851345a2a7c1f22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 10V, Positive-QTOFsplash10-002b-9100000722-80edd22f4cad00ad5f532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 20V, Positive-QTOFsplash10-0002-2600106962-449331f4786fe8d1e2a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 40V, Positive-QTOFsplash10-014i-9400004301-48d1c054c3df3729b73c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 10V, Negative-QTOFsplash10-03di-9000000132-5176aed9c0619fb2f2a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 20V, Negative-QTOFsplash10-0j4i-9100000216-92e04856748cd73f26582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside IX 40V, Negative-QTOFsplash10-014l-9400000543-d3bdc5bc82c1c67edd0d2021-09-22Wishart 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 IDFDB020452
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752891
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.