Hmdb loader

Showing metabocard for Hoduloside III (HMDB0039072)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:25:33 UTC
Update Date2022-03-07 02:56:03 UTC
HMDB IDHMDB0039072
Secondary Accession Numbers
  • HMDB39072
Metabolite Identification
Common NameHoduloside III
DescriptionTritriacontyl octacosanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Tritriacontyl octacosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863308
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039072 (Hoduloside III)


  Mrv0541 02241207412D          

 64 72  0  0  0  0            999 V2000
   -1.4152    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    3.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    3.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    4.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    0.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6169    1.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9972   -1.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5378   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -3.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9997   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9972   -2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646   -4.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256   -4.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -4.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -3.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6884   -3.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 25  1  0  0  0  0
  7  8  1  0  0  0  0
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 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 62 64  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039072 (Hoduloside III)

HMDB0039072
     RDKit          3D
Hoduloside III
140148  0  0  0  0  0  0  0  0999 V2000
   11.5727   -1.6801   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080   -0.5318   -2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4401   -0.2930   -3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631    0.2532   -2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3124    0.0399   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062    1.3050   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    1.1483    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7382    1.2358    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    2.2909    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -0.1103    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.1688    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -0.0733    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707    0.3764    2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.3215    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.5963    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.1164    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0120    2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714    0.6605    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.7708    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.1490    1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    0.3161    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.3001    2.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -1.6766    2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -2.2799    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -3.1760    2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3008   -1.0455    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4532   -1.3645    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5959   -1.0897    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1703   -2.3129    1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4583   -2.2873    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8952   -3.7549    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0731   -4.4071    2.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4520   -1.6753    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0716   -0.6120    1.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6108   -1.0222   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5915   -0.1849    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1460    0.8093   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -0.2199    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042    0.8202   -0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751    0.8295   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981    0.5098   -2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6803    1.4036   -3.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    1.3553   -4.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5962    2.8260   -2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316    3.6471   -3.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603    3.2317   -2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    4.2661   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    2.1160   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    2.5933   -1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    0.7687   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    2.1074   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -0.1614   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    0.1406   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    0.2747   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.8882   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -0.8839    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -2.1068    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8473    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -2.1678    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -1.9813   -0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713   -0.5749   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -0.2950   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -0.1387   -1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152   -2.2655   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6884   -1.3229   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4250   -2.3298   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3894    0.0149   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    0.4326   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6566   -1.2562   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181    1.1011   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628   -0.7913   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    2.1320   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    1.5127    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8636    1.3081    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.1772    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5477    0.3364    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7503    3.0876    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878   -0.8624    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.2184    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -1.1611    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    0.4374    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -0.1598    3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.4608    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    1.1794    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.6742    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    2.4854    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.2487    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -1.0858    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.0818    3.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -0.0211    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    1.6059    2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039072 (Hoduloside III)


  Mrv0541 02241207412D          

 64 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039072

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O17/c1-21(2)15-23-16-45(8,56)38-24-9-10-28-43(6)13-12-29(42(4,5)27(43)11-14-44(28,7)46(24)19-47(38,64-23)58-20-46)61-41-37(63-39-34(54)32(52)30(50)22(3)59-39)36(25(49)18-57-41)62-40-35(55)33(53)31(51)26(17-48)60-40/h15,22-41,48-56H,9-14,16-20H2,1-8H3

> <INCHI_KEY>
WLTXBTSNYDYARD-UHFFFAOYSA-N

> <FORMULA>
C47H76O17

> <MOLECULAR_WEIGHT>
913.0961

> <EXACT_MASS>
912.508251006

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
99.1285282222968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.286095872000001

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.404249760386083

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.89909786920885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0105410470324854

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999997

> <JCHEM_REFRACTIVITY>
224.54510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039072 (Hoduloside III)

HMDB0039072
     RDKit          3D
Hoduloside III
140148  0  0  0  0  0  0  0  0999 V2000
   11.5727   -1.6801   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080   -0.5318   -2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4401   -0.2930   -3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631    0.2532   -2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3124    0.0399   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062    1.3050   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    1.1483    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7382    1.2358    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    2.2909    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -0.1103    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.1688    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -0.0733    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707    0.3764    2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.3215    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.5963    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.1164    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0120    2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714    0.6605    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.7708    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.1490    1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    0.3161    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.3001    2.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -1.6766    2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -2.2799    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -3.1760    2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3008   -1.0455    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4532   -1.3645    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5959   -1.0897    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1703   -2.3129    1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4583   -2.2873    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8952   -3.7549    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0731   -4.4071    2.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4520   -1.6753    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0716   -0.6120    1.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6108   -1.0222   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9615   -2.0100   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5915   -0.1849    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1460    0.8093   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -0.2199    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042    0.8202   -0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751    0.8295   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981    0.5098   -2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6803    1.4036   -3.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    1.3553   -4.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5962    2.8260   -2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316    3.6471   -3.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603    3.2317   -2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    4.2661   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    2.1160   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    2.5933   -1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    0.7687   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    2.1074   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -0.1614   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    0.1406   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    0.2747   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.8882   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -0.8839    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -2.1068    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8473    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -2.1678    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -1.9813   -0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713   -0.5749   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -0.2950   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -0.1387   -1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152   -2.2655   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6884   -1.3229   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4250   -2.3298   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3894    0.0149   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    0.4326   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6566   -1.2562   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181    1.1011   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628   -0.7913   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    2.1320   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    1.5127    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8636    1.3081    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.1772    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5477    0.3364    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7503    3.0876    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878   -0.8624    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.2184    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -1.1611    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    0.4374    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -0.1598    3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.4608    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    1.1794    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.6742    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    2.4854    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.2487    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -1.0858    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.0818    3.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -0.0211    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    1.6059    2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    1.7699    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    1.3889    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -1.8381    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -2.1939    3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -2.6670    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -3.7418    2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778   -0.5281    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2101   -0.6713    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5674   -1.8561    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9773   -3.8057    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7828   -4.2347    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9174   -5.3532    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1675   -2.3923    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1040    0.2074    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2101   -0.3324   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865   -1.7306   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1091    0.3400    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7705    1.1275   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -0.8345   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -0.0170   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719    1.1374   -3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718    1.7097   -5.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0246    0.2975   -4.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8449    2.4107   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5093    0.7517   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039072 (Hoduloside III)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.642   3.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.642   1.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.309   0.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.022   1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.022   3.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.309   4.028   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.352   0.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.686   1.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.686   3.262   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.352   4.028   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.008   4.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.008   5.561   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.686   6.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.352   5.561   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.465   3.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.351   4.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.465   6.024   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.854   4.950   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.472   6.319   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.584   7.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.081   7.393   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.977   0.950   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.079  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.541  -0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.022   4.798   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.686   4.798   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.081   8.934   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.594   7.793   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.808   7.102   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.147   6.319   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.485   7.102   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.147   4.798   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.779   2.689   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.751   3.311   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.316   0.180   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.646   0.950   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.990   0.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.990  -1.367   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.646  -2.150   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.316  -1.367   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.977  -2.132   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.646  -3.691   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.328  -2.132   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.376  -3.668   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.885  -5.127   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.871  -6.296   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.347  -6.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.852  -4.541   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.866  -3.373   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.335  -7.164   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.376  -7.760   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.400  -5.428   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.779  -4.839   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.328  -4.816   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.122  -6.131   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.454  -7.477   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.918  -7.554   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.124  -6.296   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.314  -8.767   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -7.219  -8.934   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.585  -6.391   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -11.663  -6.072   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.664  -4.251   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -12.485  -7.380   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   25                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   33                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18   34                                             
CONECT   17   12   16   21                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   17   20   27   28                                             
CONECT   22    2   35                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    5                                                            
CONECT   26    9                                                            
CONECT   27   21                                                            
CONECT   28   21                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   11   34                                                       
CONECT   34   16   33                                                       
CONECT   35   22   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   44                                                       
CONECT   42   39   53                                                       
CONECT   43   38                                                            
CONECT   44   41   45   49                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   49   63                                                  
CONECT   49   44   48                                                       
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   42   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   62                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   58   60                                                  
CONECT   58   53   57   61                                                  
CONECT   59   56                                                            
CONECT   60   57                                                            
CONECT   61   58                                                            
CONECT   62   55   64                                                       
CONECT   63   48                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  144    0
END
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3D PDB for HMDB0039072 (Hoduloside III)

COMPND    HMDB0039072
HETATM    1  C1  UNL     1      11.573  -1.680  -1.288  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.408  -0.532  -2.213  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.440  -0.293  -3.252  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.363   0.253  -2.104  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.312   0.040  -1.074  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.206   1.305  -0.258  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.112   1.148   0.749  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.738   1.236   2.127  1.00  0.00           C  
HETATM    9  O1  UNL     1       7.286   2.291   0.620  1.00  0.00           O  
HETATM   10  C9  UNL     1       7.302  -0.110   0.595  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.874   0.169   0.953  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.436  -0.073   2.328  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.971   0.376   2.396  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.281   0.322   1.080  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.840   0.596   1.174  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.724   2.116   1.400  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.074  -0.012   2.315  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.271   0.661   2.376  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.036   0.771   1.092  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.072  -0.149   1.088  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.335   0.316   1.311  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.628  -0.300   2.586  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.458  -1.677   2.471  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.480  -2.280   1.494  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.274  -3.176   2.165  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.301  -1.045   1.046  1.00  0.00           C  
HETATM   27  O5  UNL     1      -6.453  -1.364   0.406  1.00  0.00           O  
HETATM   28  C23 UNL     1      -7.596  -1.090   1.158  1.00  0.00           C  
HETATM   29  O6  UNL     1      -8.170  -2.313   1.444  1.00  0.00           O  
HETATM   30  C24 UNL     1      -9.458  -2.287   1.901  1.00  0.00           C  
HETATM   31  C25 UNL     1      -9.895  -3.755   2.042  1.00  0.00           C  
HETATM   32  O7  UNL     1      -9.073  -4.407   2.931  1.00  0.00           O  
HETATM   33  C26 UNL     1     -10.452  -1.675   0.911  1.00  0.00           C  
HETATM   34  O8  UNL     1     -11.072  -0.612   1.596  1.00  0.00           O  
HETATM   35  C27 UNL     1      -9.611  -1.022  -0.196  1.00  0.00           C  
HETATM   36  O9  UNL     1      -8.962  -2.010  -0.900  1.00  0.00           O  
HETATM   37  C28 UNL     1      -8.592  -0.185   0.555  1.00  0.00           C  
HETATM   38  O10 UNL     1      -8.146   0.809  -0.260  1.00  0.00           O  
HETATM   39  C29 UNL     1      -4.288  -0.220   0.285  1.00  0.00           C  
HETATM   40  O11 UNL     1      -5.004   0.820  -0.293  1.00  0.00           O  
HETATM   41  C30 UNL     1      -4.875   0.830  -1.699  1.00  0.00           C  
HETATM   42  O12 UNL     1      -5.998   0.510  -2.375  1.00  0.00           O  
HETATM   43  C31 UNL     1      -6.680   1.404  -3.105  1.00  0.00           C  
HETATM   44  C32 UNL     1      -6.240   1.355  -4.558  1.00  0.00           C  
HETATM   45  C33 UNL     1      -6.596   2.826  -2.575  1.00  0.00           C  
HETATM   46  O13 UNL     1      -7.232   3.647  -3.494  1.00  0.00           O  
HETATM   47  C34 UNL     1      -5.160   3.232  -2.461  1.00  0.00           C  
HETATM   48  O14 UNL     1      -5.111   4.266  -1.498  1.00  0.00           O  
HETATM   49  C35 UNL     1      -4.238   2.116  -2.092  1.00  0.00           C  
HETATM   50  O15 UNL     1      -3.398   2.593  -1.047  1.00  0.00           O  
HETATM   51  C36 UNL     1      -0.296   0.769  -0.178  1.00  0.00           C  
HETATM   52  C37 UNL     1      -0.233   2.107  -0.887  1.00  0.00           C  
HETATM   53  C38 UNL     1      -1.026  -0.161  -1.167  1.00  0.00           C  
HETATM   54  C39 UNL     1       1.058   0.141  -0.035  1.00  0.00           C  
HETATM   55  C40 UNL     1       1.973   0.275  -1.198  1.00  0.00           C  
HETATM   56  C41 UNL     1       2.969  -0.888  -1.066  1.00  0.00           C  
HETATM   57  C42 UNL     1       3.702  -0.884   0.226  1.00  0.00           C  
HETATM   58  C43 UNL     1       3.336  -2.107   1.082  1.00  0.00           C  
HETATM   59  C44 UNL     1       5.148  -0.847   0.053  1.00  0.00           C  
HETATM   60  C45 UNL     1       5.864  -2.168   0.026  1.00  0.00           C  
HETATM   61  O16 UNL     1       7.054  -1.981  -0.722  1.00  0.00           O  
HETATM   62  C46 UNL     1       7.171  -0.575  -0.830  1.00  0.00           C  
HETATM   63  C47 UNL     1       5.708  -0.295  -1.253  1.00  0.00           C  
HETATM   64  O17 UNL     1       8.076  -0.139  -1.706  1.00  0.00           O  
HETATM   65  H1  UNL     1      10.615  -2.265  -1.320  1.00  0.00           H  
HETATM   66  H2  UNL     1      11.688  -1.323  -0.238  1.00  0.00           H  
HETATM   67  H3  UNL     1      12.425  -2.330  -1.563  1.00  0.00           H  
HETATM   68  H4  UNL     1      13.389   0.015  -2.752  1.00  0.00           H  
HETATM   69  H5  UNL     1      12.121   0.433  -4.026  1.00  0.00           H  
HETATM   70  H6  UNL     1      12.657  -1.256  -3.782  1.00  0.00           H  
HETATM   71  H7  UNL     1      10.218   1.101  -2.771  1.00  0.00           H  
HETATM   72  H8  UNL     1       9.563  -0.791  -0.385  1.00  0.00           H  
HETATM   73  H9  UNL     1       9.013   2.132  -0.976  1.00  0.00           H  
HETATM   74  H10 UNL     1      10.206   1.513   0.189  1.00  0.00           H  
HETATM   75  H11 UNL     1       9.864   1.308   2.068  1.00  0.00           H  
HETATM   76  H12 UNL     1       8.433   2.177   2.673  1.00  0.00           H  
HETATM   77  H13 UNL     1       8.548   0.336   2.742  1.00  0.00           H  
HETATM   78  H14 UNL     1       7.750   3.088   0.939  1.00  0.00           H  
HETATM   79  H15 UNL     1       7.688  -0.862   1.289  1.00  0.00           H  
HETATM   80  H16 UNL     1       5.702   1.218   0.602  1.00  0.00           H  
HETATM   81  H17 UNL     1       5.480  -1.161   2.545  1.00  0.00           H  
HETATM   82  H18 UNL     1       5.994   0.437   3.127  1.00  0.00           H  
HETATM   83  H19 UNL     1       3.533  -0.160   3.222  1.00  0.00           H  
HETATM   84  H20 UNL     1       4.030   1.461   2.710  1.00  0.00           H  
HETATM   85  H21 UNL     1       3.710   1.179   0.466  1.00  0.00           H  
HETATM   86  H22 UNL     1       2.413   2.674   0.748  1.00  0.00           H  
HETATM   87  H23 UNL     1       0.716   2.485   1.443  1.00  0.00           H  
HETATM   88  H24 UNL     1       2.155   2.249   2.438  1.00  0.00           H  
HETATM   89  H25 UNL     1       0.855  -1.086   2.038  1.00  0.00           H  
HETATM   90  H26 UNL     1       1.523   0.082   3.297  1.00  0.00           H  
HETATM   91  H27 UNL     1      -0.873  -0.021   3.054  1.00  0.00           H  
HETATM   92  H28 UNL     1      -0.254   1.606   2.982  1.00  0.00           H  
HETATM   93  H29 UNL     1      -1.567   1.770   1.192  1.00  0.00           H  
HETATM   94  H30 UNL     1      -3.481   1.389   1.402  1.00  0.00           H  
HETATM   95  H31 UNL     1      -2.463  -1.838   2.010  1.00  0.00           H  
HETATM   96  H32 UNL     1      -3.517  -2.194   3.424  1.00  0.00           H  
HETATM   97  H33 UNL     1      -3.974  -2.667   0.603  1.00  0.00           H  
HETATM   98  H34 UNL     1      -4.663  -3.742   2.731  1.00  0.00           H  
HETATM   99  H35 UNL     1      -5.478  -0.528   2.033  1.00  0.00           H  
HETATM  100  H36 UNL     1      -7.210  -0.671   2.137  1.00  0.00           H  
HETATM  101  H37 UNL     1      -9.567  -1.856   2.917  1.00  0.00           H  
HETATM  102  H38 UNL     1     -10.977  -3.806   2.297  1.00  0.00           H  
HETATM  103  H39 UNL     1      -9.783  -4.235   1.033  1.00  0.00           H  
HETATM  104  H40 UNL     1      -8.917  -5.353   2.609  1.00  0.00           H  
HETATM  105  H41 UNL     1     -11.167  -2.392   0.513  1.00  0.00           H  
HETATM  106  H42 UNL     1     -11.104   0.207   1.047  1.00  0.00           H  
HETATM  107  H43 UNL     1     -10.210  -0.332  -0.814  1.00  0.00           H  
HETATM  108  H44 UNL     1      -8.086  -1.731  -1.241  1.00  0.00           H  
HETATM  109  H45 UNL     1      -9.109   0.340   1.421  1.00  0.00           H  
HETATM  110  H46 UNL     1      -8.770   1.128  -0.930  1.00  0.00           H  
HETATM  111  H47 UNL     1      -3.768  -0.834  -0.492  1.00  0.00           H  
HETATM  112  H48 UNL     1      -4.137  -0.017  -1.909  1.00  0.00           H  
HETATM  113  H49 UNL     1      -7.772   1.137  -3.112  1.00  0.00           H  
HETATM  114  H50 UNL     1      -7.072   1.710  -5.176  1.00  0.00           H  
HETATM  115  H51 UNL     1      -6.025   0.297  -4.798  1.00  0.00           H  
HETATM  116  H52 UNL     1      -5.348   2.015  -4.646  1.00  0.00           H  
HETATM  117  H53 UNL     1      -7.150   2.950  -1.621  1.00  0.00           H  
HETATM  118  H54 UNL     1      -6.741   3.662  -4.333  1.00  0.00           H  
HETATM  119  H55 UNL     1      -4.873   3.644  -3.465  1.00  0.00           H  
HETATM  120  H56 UNL     1      -6.006   4.620  -1.286  1.00  0.00           H  
HETATM  121  H57 UNL     1      -3.509   1.951  -2.940  1.00  0.00           H  
HETATM  122  H58 UNL     1      -3.923   2.987  -0.329  1.00  0.00           H  
HETATM  123  H59 UNL     1      -0.782   2.913  -0.354  1.00  0.00           H  
HETATM  124  H60 UNL     1       0.845   2.411  -1.058  1.00  0.00           H  
HETATM  125  H61 UNL     1      -0.663   2.092  -1.911  1.00  0.00           H  
HETATM  126  H62 UNL     1      -1.413  -1.043  -0.650  1.00  0.00           H  
HETATM  127  H63 UNL     1      -1.838   0.423  -1.633  1.00  0.00           H  
HETATM  128  H64 UNL     1      -0.355  -0.443  -2.020  1.00  0.00           H  
HETATM  129  H65 UNL     1       0.845  -0.940   0.107  1.00  0.00           H  
HETATM  130  H66 UNL     1       1.541   0.180  -2.189  1.00  0.00           H  
HETATM  131  H67 UNL     1       2.544   1.242  -1.194  1.00  0.00           H  
HETATM  132  H68 UNL     1       3.543  -0.892  -1.978  1.00  0.00           H  
HETATM  133  H69 UNL     1       2.313  -1.808  -1.088  1.00  0.00           H  
HETATM  134  H70 UNL     1       3.137  -1.836   2.139  1.00  0.00           H  
HETATM  135  H71 UNL     1       2.493  -2.665   0.625  1.00  0.00           H  
HETATM  136  H72 UNL     1       4.173  -2.837   1.133  1.00  0.00           H  
HETATM  137  H73 UNL     1       5.277  -2.868  -0.571  1.00  0.00           H  
HETATM  138  H74 UNL     1       6.186  -2.540   1.003  1.00  0.00           H  
HETATM  139  H75 UNL     1       5.562  -0.973  -2.106  1.00  0.00           H  
HETATM  140  H76 UNL     1       5.509   0.752  -1.419  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    4    4
CONECT    3   68   69   70
CONECT    4    5   71
CONECT    5    6   64   72
CONECT    6    7   73   74
CONECT    7    8    9   10
CONECT    8   75   76   77
CONECT    9   78
CONECT   10   11   62   79
CONECT   11   12   59   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   57   85
CONECT   15   16   17   54
CONECT   16   86   87   88
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   51   93
CONECT   20   21
CONECT   21   22   39   94
CONECT   22   23
CONECT   23   24   95   96
CONECT   24   25   26   97
CONECT   25   98
CONECT   26   27   39   99
CONECT   27   28
CONECT   28   29   37  100
CONECT   29   30
CONECT   30   31   33  101
CONECT   31   32  102  103
CONECT   32  104
CONECT   33   34   35  105
CONECT   34  106
CONECT   35   36   37  107
CONECT   36  108
CONECT   37   38  109
CONECT   38  110
CONECT   39   40  111
CONECT   40   41
CONECT   41   42   49  112
CONECT   42   43
CONECT   43   44   45  113
CONECT   44  114  115  116
CONECT   45   46   47  117
CONECT   46  118
CONECT   47   48   49  119
CONECT   48  120
CONECT   49   50  121
CONECT   50  122
CONECT   51   52   53   54
CONECT   52  123  124  125
CONECT   53  126  127  128
CONECT   54   55  129
CONECT   55   56  130  131
CONECT   56   57  132  133
CONECT   57   58   59
CONECT   58  134  135  136
CONECT   59   60   63
CONECT   60   61  137  138
CONECT   61   62
CONECT   62   63   64
CONECT   63  139  140
END
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SMILES for HMDB0039072 (Hoduloside III)

CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0039072 (Hoduloside III)

InChI=1S/C47H76O17/c1-21(2)15-23-16-45(8,56)38-24-9-10-28-43(6)13-12-29(42(4,5)27(43)11-14-44(28,7)46(24)19-47(38,64-23)58-20-46)61-41-37(63-39-34(54)32(52)30(50)22(3)59-39)36(25(49)18-57-41)62-40-35(55)33(53)31(51)26(17-48)60-40/h15,22-41,48-56H,9-14,16-20H2,1-8H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Tritriacontyl octacosanoic acidGenerator
Chemical FormulaC47H76O17
Average Molecular Weight913.0961
Monoisotopic Molecular Weight912.508251006
IUPAC Name2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number146503-30-2
SMILES
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H76O17/c1-21(2)15-23-16-45(8,56)38-24-9-10-28-43(6)13-12-29(42(4,5)27(43)11-14-44(28,7)46(24)19-47(38,64-23)58-20-46)61-41-37(63-39-34(54)32(52)30(50)22(3)59-39)36(25(49)18-57-41)62-40-35(55)33(53)31(51)26(17-48)60-40/h15,22-41,48-56H,9-14,16-20H2,1-8H3
InChI KeyWLTXBTSNYDYARD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentWax monoesters
Alternative Parents
Substituents
  • Wax monoester skeleton
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point297 - 299 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP1.16ALOGPS
logP1.29ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.9ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area255.91 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity224.55 m³·mol⁻¹ChemAxon
Polarizability99.13 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+289.86930932474
DeepCCS[M-H]-287.99430932474
DeepCCS[M-2H]-321.7230932474
DeepCCS[M+Na]+295.6830932474
AllCCS[M+H]+289.732859911
AllCCS[M+H-H2O]+289.932859911
AllCCS[M+NH4]+289.632859911
AllCCS[M+Na]+289.532859911
AllCCS[M-H]-243.632859911
AllCCS[M+Na-2H]-250.032859911
AllCCS[M+HCOO]-257.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 10V, Positive-QTOFsplash10-006t-2200601941-f85c6477312d6159419c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 20V, Positive-QTOFsplash10-05ai-7300904600-51d969f2f4472b9684a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 40V, Positive-QTOFsplash10-0uk9-9511827200-6cadac004960ad610bb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 10V, Negative-QTOFsplash10-00lr-9200100211-f23979f94b63f5c5d55b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 20V, Negative-QTOFsplash10-03ka-1901512620-cc4ff81227e34c4b44fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 40V, Negative-QTOFsplash10-0229-8901403000-7113ee0e28bf176da09a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 10V, Positive-QTOFsplash10-01ot-0100300968-d2dc763e53d548debfff2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 20V, Positive-QTOFsplash10-0bta-1657713849-f4fd558ae39b9962589d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 40V, Positive-QTOFsplash10-0a4i-9303400021-fb778b3b52b7796a792d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 10V, Negative-QTOFsplash10-03di-0000100029-fca0f40b7ab3b51b292c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 20V, Negative-QTOFsplash10-03dl-7200100494-6f1d19347690bfa20e132021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside III 40V, Negative-QTOFsplash10-0zg0-4100069200-04be717b95a054bb42f32021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021442
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129685374
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.