Hmdb loader

Showing metabocard for 35S-Methylokadaic acid 7-hexadecanoate (HMDB0030443)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:49 UTC
Update Date2022-03-07 02:52:33 UTC
HMDB IDHMDB0030443
Secondary Accession Numbers
  • HMDB30443
Metabolite Identification
Common Name35S-Methylokadaic acid 7-hexadecanoate
Description35S-Methylokadaic acid 7-hexadecanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 35S-Methylokadaic acid 7-hexadecanoate.
Structure
Data?1563861986
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030443 (35S-Methylokadaic acid 7-hexadecanoate)


  Mrv0541 05061305142D          

 75 81  0  0  0  0            999 V2000
    6.1062  -12.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3180   -9.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7757  -13.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7184   -8.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8761   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2197   -5.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1888   -6.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5130  -10.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070  -12.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4791  -12.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799  -12.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519  -13.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528  -13.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8816  -12.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4282  -12.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0002  -13.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3755   -5.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 75 54  1  0  0  0  0
 75 60  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030443 (35S-Methylokadaic acid 7-hexadecanoate)

HMDB0030443
     RDKit          3D
35S-Methylokadaic acid 7-hexadecanoate
175181  0  0  0  0  0  0  0  0999 V2000
   -9.0823    2.5378    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3053    1.5110    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5995    1.0016    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338   -0.1208    2.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131    0.6052    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    0.4386    2.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.6928    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.6839    3.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -0.9990    2.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -1.5994    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -1.7876    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -0.9614   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -1.2925   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -2.5814   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -1.3302   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -2.4121    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -2.2221    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.2183    2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -2.0608    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -2.0771   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -3.3463   -1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -3.8118   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -4.8281   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -6.0618   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3533   -5.7383   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5926    1.8621   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3788   -2.1350   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0292    0.2019   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9002    1.5372   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2930    3.0102    0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.7219    4.4948   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5290    3.7364   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2255    2.9175   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0720    3.8147   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0030443 (35S-Methylokadaic acid 7-hexadecanoate)


  Mrv0541 05061305142D          

 75 81  0  0  0  0            999 V2000
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   17.3180   -9.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3127   -6.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0596  -11.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5324   -6.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460  -14.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6316  -12.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5005   -6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030443

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC(CC(C)(O)C(O)=O)OC11OC(CC(C)=C1)C(C)\C=C\C1CCC2(CCC3OC(C(O)CC(C)C4OC5(CCC4C)OCCCC5C)C(=C)C(O)C3O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C61H100O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-52(63)70-51-28-27-47(39-58(8,67)57(65)66)72-61(51)38-40(2)36-50(73-61)41(3)25-26-46-30-32-59(71-46)33-31-49-56(74-59)53(64)45(7)55(69-49)48(62)37-43(5)54-42(4)29-34-60(75-54)44(6)23-22-35-68-60/h25-26,38,41-44,46-51,53-56,62,64,67H,7,9-24,27-37,39H2,1-6,8H3,(H,65,66)/b26-25+

> <INCHI_KEY>
KZFKUHIFDVFMKF-OCEACIFDSA-N

> <FORMULA>
C61H100O14

> <MOLECULAR_WEIGHT>
1057.4383

> <EXACT_MASS>
1056.711307908

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
123.9413692714303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
12.535123621000004

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.293835137563896

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.571717165560047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1858918792445046

> <JCHEM_POLAR_SURFACE_AREA>
188.89999999999995

> <JCHEM_REFRACTIVITY>
288.7883999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030443 (35S-Methylokadaic acid 7-hexadecanoate)

HMDB0030443
     RDKit          3D
35S-Methylokadaic acid 7-hexadecanoate
175181  0  0  0  0  0  0  0  0999 V2000
   -9.0823    2.5378    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3053    1.5110    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5995    1.0016    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338   -0.1208    2.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131    0.6052    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    0.4386    2.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.6928    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.6839    3.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -0.9990    2.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -1.5994    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -1.7876    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -0.9614   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -1.2925   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -2.5814   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -1.3302   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -2.4121    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -2.2221    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.2183    2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -2.0608    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -2.0771   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -3.3463   -1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -3.8118   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -4.8281   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -6.0618   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -6.7480   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -5.7383   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -7.0308    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254   -7.5095    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -7.4508    1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -2.7963   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180   -1.6064   -2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -1.0203   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494   -0.1183   -0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    1.2471   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.6701   -1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160    2.1959    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    2.5458    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    1.2887    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1808    1.6067    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898    2.2244   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    2.5555   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7819    1.3334   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    1.5718   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8207    2.5261   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6626    2.0330    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.8945    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7194    2.9040    2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7843    3.0224    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0932    1.8308    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2151    2.2137   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -1.7352   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -0.6814    0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411   -1.8770    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330   -1.8769    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321   -0.5185    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5588   -0.4937   -0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    0.8106   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0557    0.6722   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5926    1.8621   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9215   -0.5145   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7890   -0.6635   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3788   -2.1350   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0292    0.2019   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9002    1.5372   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1152    2.1943   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3070    1.2211   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2287    0.3117    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8033   -0.1118    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2697    0.6835    2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2930    3.0102    0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5731    4.3187    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7219    4.4948   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5290    3.7364   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2255    2.9175   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0720    3.8147   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2150    3.0028    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6129    2.9729   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603    1.8144    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9791    0.0812    2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8882    1.5082    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    0.3174    3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -1.4132    4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.0458    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -1.7561    3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -2.5907    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -2.7141   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -0.0485    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -0.4885   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -2.5051   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -2.7281   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -3.4700   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -0.3458   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -3.3804    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -2.2209    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -1.6886    3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -3.2665    3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.6808    3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -1.9062    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489   -4.4062   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023   -4.4473    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -5.1478   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255   -6.8315   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -6.3124   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -7.8018   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -5.1035    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -8.2445    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -3.2343   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7823   -2.5451   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -2.0069   -3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   -0.8232   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -0.3921   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    1.7817    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    3.1534    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900    3.0458   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    3.2197    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301    0.5457   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146    0.7910    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.3346    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872    0.6633    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0773    1.6019   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    3.3441   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207    3.0394   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6765    0.8835   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080    0.6224   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7600    0.5873   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4167    1.9400   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2129    3.5143   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8101    2.8309   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5652    1.9310    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250    0.9636    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9969    3.9932    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    2.7632    2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9744    1.9140    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9011    3.7145    2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7481    3.2979    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6328    3.8794    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5844    1.0155    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3263    1.3277   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6803    1.2648   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9394    2.8127   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7854    2.7673   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -2.8341    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -1.6773    3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2546   -2.3189    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -2.5480    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -0.4276   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0714    1.2938   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4037    0.3989   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2032    2.3334   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2251   -1.4154   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5549   -0.6666   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2263   -0.6990    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1708   -2.0836   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5191   -2.6824   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5844   -2.5819    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4491    0.7139   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2078    1.8474   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8086   -0.6185    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7258    0.7132    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7712   -1.2087    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4902    1.4222    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0796    1.2658    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9033   -0.0141    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7073    4.9763    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9248    4.7310    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6487    4.1199   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9525    5.5757   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4006    4.4620   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3724    3.0767   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3348    2.1653   -2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4308    4.8436   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2855    3.8842   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5387    3.4653   -3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0030443 (35S-Methylokadaic acid 7-hexadecanoate)

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      11.398 -23.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.327 -18.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.181 -24.779   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.141 -15.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.569 -11.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      47.077 -10.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.552 -13.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.358 -20.341   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.893 -22.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.961 -24.039   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.456 -23.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.524 -24.779   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.019 -24.409   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.446 -22.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.940 -22.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.008 -23.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.503 -23.300   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.571 -24.409   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.066 -24.039   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.134 -25.149   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.629 -24.779   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.101  -9.703   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.585  -9.432   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.696 -25.889   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.103 -22.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.531 -21.450   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.988 -22.190   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.056 -23.300   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.649 -14.684   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.203 -22.072   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.649 -18.856   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.511 -21.259   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.657 -20.034   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      49.641 -13.506   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      51.625 -11.151   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.968 -20.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.101 -13.874   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.405 -19.971   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.347 -19.601   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.900 -19.601   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.608 -23.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      47.133 -14.414   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.093 -12.696   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.593 -10.610   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.077 -14.512   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.025 -21.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.415 -20.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.585 -13.604   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.125 -17.408   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.541 -22.190   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.551 -22.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.191 -25.519   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.085 -15.690   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      46.609 -12.966   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      41.593 -14.782   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      39.609 -17.138   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.482 -18.476   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.852 -19.971   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      39.141 -19.764   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      49.117 -12.058   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.978 -21.450   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      42.060 -12.156   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      31.259 -26.629   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      37.568 -15.420   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      25.592 -17.408   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      23.003 -18.049   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      25.222 -21.466   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      50.633 -12.328   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      42.117 -16.230   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      30.619 -24.039   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      37.605 -19.654   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      28.910 -20.341   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      31.046 -22.560   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      38.617 -18.316   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      47.601 -11.788   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   40                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   45                                                            
CONECT    8   58                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   24                                                       
CONECT   22   23   35                                                       
CONECT   23   22   44                                                       
CONECT   24   21   52                                                       
CONECT   25   26   41                                                       
CONECT   26   25   46                                                       
CONECT   27   28   47                                                       
CONECT   28   27   51                                                       
CONECT   29   34   42                                                       
CONECT   30   32   46                                                       
CONECT   31   33   49                                                       
CONECT   32   30   59                                                       
CONECT   33   31   59                                                       
CONECT   34   29   60                                                       
CONECT   35   22   68                                                       
CONECT   36   40   50                                                       
CONECT   37   43   48                                                       
CONECT   38   40   61                                                       
CONECT   39   47   58                                                       
CONECT   40    2   36   38                                                  
CONECT   41    3   25   50                                                  
CONECT   42    4   29   54                                                  
CONECT   43    5   37   54                                                  
CONECT   44    6   23   60                                                  
CONECT   45    7   53   55                                                  
CONECT   46   26   30   71                                                  
CONECT   47   27   39   72                                                  
CONECT   48   37   55   62                                                  
CONECT   49   31   56   69                                                  
CONECT   50   36   41   73                                                  
CONECT   51   28   61   70                                                  
CONECT   52   24   63   70                                                  
CONECT   53   45   56   64                                                  
CONECT   54   42   43   75                                                  
CONECT   55   45   48   69                                                  
CONECT   56   49   53   74                                                  
CONECT   57   58   65   66                                                  
CONECT   58    8   39   57   67                                             
CONECT   59   32   33   71   74                                             
CONECT   60   34   44   68   75                                             
CONECT   61   38   51   72   73                                             
CONECT   62   48                                                            
CONECT   63   52                                                            
CONECT   64   53                                                            
CONECT   65   57                                                            
CONECT   66   57                                                            
CONECT   67   58                                                            
CONECT   68   35   60                                                       
CONECT   69   49   55                                                       
CONECT   70   51   52                                                       
CONECT   71   46   59                                                       
CONECT   72   47   61                                                       
CONECT   73   50   61                                                       
CONECT   74   56   59                                                       
CONECT   75   54   60                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END
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3D PDB for HMDB0030443 (35S-Methylokadaic acid 7-hexadecanoate)

COMPND    HMDB0030443
HETATM    1  C1  UNL     1      -9.082   2.538   0.668  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.305   1.511   0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.599   1.002   1.761  1.00  0.00           C  
HETATM    4  O1  UNL     1      -8.234  -0.121   2.218  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.213   0.605   1.223  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.316   0.439   2.231  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.515  -0.693   2.141  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.560  -0.684   3.315  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.221  -0.999   2.632  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.732  -1.599   1.338  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.713  -1.788   0.310  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.732  -0.961  -0.004  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.243  -1.293  -1.085  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.087  -2.581  -1.777  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.611  -1.330  -0.485  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.598  -2.412   0.614  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.909  -2.222   1.292  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.998  -2.218   2.763  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.953  -2.061   0.493  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.782  -2.077  -0.981  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.015  -3.346  -1.509  1.00  0.00           O  
HETATM   22  C19 UNL     1       5.289  -3.812  -1.441  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.548  -4.828  -0.348  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.685  -6.062  -0.511  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.945  -6.748  -1.836  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.353  -5.738  -0.356  1.00  0.00           O  
HETATM   27  C23 UNL     1       5.060  -7.031   0.548  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.225  -7.509   0.649  1.00  0.00           O  
HETATM   29  O6  UNL     1       4.123  -7.451   1.479  1.00  0.00           O  
HETATM   30  C24 UNL     1       6.382  -2.796  -1.423  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.918  -1.606  -2.225  1.00  0.00           C  
HETATM   32  C26 UNL     1       4.704  -1.020  -1.554  1.00  0.00           C  
HETATM   33  O7  UNL     1       5.149  -0.118  -0.533  1.00  0.00           O  
HETATM   34  C27 UNL     1       4.959   1.247  -0.647  1.00  0.00           C  
HETATM   35  O8  UNL     1       4.374   1.670  -1.694  1.00  0.00           O  
HETATM   36  C28 UNL     1       5.416   2.196   0.405  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.883   2.546   0.210  1.00  0.00           C  
HETATM   38  C30 UNL     1       7.736   1.289   0.299  1.00  0.00           C  
HETATM   39  C31 UNL     1       9.181   1.607   0.111  1.00  0.00           C  
HETATM   40  C32 UNL     1       9.490   2.224  -1.212  1.00  0.00           C  
HETATM   41  C33 UNL     1      10.936   2.556  -1.417  1.00  0.00           C  
HETATM   42  C34 UNL     1      11.782   1.333  -1.325  1.00  0.00           C  
HETATM   43  C35 UNL     1      13.245   1.572  -1.534  1.00  0.00           C  
HETATM   44  C36 UNL     1      13.821   2.526  -0.535  1.00  0.00           C  
HETATM   45  C37 UNL     1      13.663   2.033   0.871  1.00  0.00           C  
HETATM   46  C38 UNL     1      14.289   2.895   1.894  1.00  0.00           C  
HETATM   47  C39 UNL     1      15.719   2.904   2.127  1.00  0.00           C  
HETATM   48  C40 UNL     1      16.784   3.022   1.146  1.00  0.00           C  
HETATM   49  C41 UNL     1      17.093   1.831   0.301  1.00  0.00           C  
HETATM   50  C42 UNL     1      18.215   2.214  -0.666  1.00  0.00           C  
HETATM   51  O9  UNL     1       2.508  -1.735  -1.417  1.00  0.00           O  
HETATM   52  O10 UNL     1      -3.719  -0.681   0.998  1.00  0.00           O  
HETATM   53  C43 UNL     1      -5.441  -1.877   2.175  1.00  0.00           C  
HETATM   54  C44 UNL     1      -6.233  -1.877   0.908  1.00  0.00           C  
HETATM   55  C45 UNL     1      -6.332  -0.519   0.241  1.00  0.00           C  
HETATM   56  O11 UNL     1      -7.559  -0.494  -0.399  1.00  0.00           O  
HETATM   57  C46 UNL     1      -8.007   0.811  -0.715  1.00  0.00           C  
HETATM   58  C47 UNL     1      -9.056   0.672  -1.781  1.00  0.00           C  
HETATM   59  O12 UNL     1      -9.593   1.862  -2.113  1.00  0.00           O  
HETATM   60  C48 UNL     1      -9.921  -0.515  -1.636  1.00  0.00           C  
HETATM   61  C49 UNL     1     -10.789  -0.663  -0.442  1.00  0.00           C  
HETATM   62  C50 UNL     1     -11.379  -2.135  -0.653  1.00  0.00           C  
HETATM   63  C51 UNL     1     -12.029   0.202  -0.424  1.00  0.00           C  
HETATM   64  O13 UNL     1     -11.900   1.537  -0.503  1.00  0.00           O  
HETATM   65  C52 UNL     1     -13.115   2.194  -0.607  1.00  0.00           C  
HETATM   66  C53 UNL     1     -14.307   1.221  -0.575  1.00  0.00           C  
HETATM   67  C54 UNL     1     -14.229   0.312   0.607  1.00  0.00           C  
HETATM   68  C55 UNL     1     -12.803  -0.112   0.883  1.00  0.00           C  
HETATM   69  C56 UNL     1     -12.270   0.684   2.037  1.00  0.00           C  
HETATM   70  O14 UNL     1     -13.293   3.010   0.485  1.00  0.00           O  
HETATM   71  C57 UNL     1     -13.573   4.319   0.256  1.00  0.00           C  
HETATM   72  C58 UNL     1     -14.722   4.495  -0.666  1.00  0.00           C  
HETATM   73  C59 UNL     1     -14.529   3.736  -1.933  1.00  0.00           C  
HETATM   74  C60 UNL     1     -13.225   2.917  -1.908  1.00  0.00           C  
HETATM   75  C61 UNL     1     -12.072   3.815  -2.251  1.00  0.00           C  
HETATM   76  H1  UNL     1      -9.215   3.003   1.653  1.00  0.00           H  
HETATM   77  H2  UNL     1      -9.613   2.973  -0.158  1.00  0.00           H  
HETATM   78  H3  UNL     1      -7.460   1.814   2.475  1.00  0.00           H  
HETATM   79  H4  UNL     1      -8.979   0.081   2.833  1.00  0.00           H  
HETATM   80  H5  UNL     1      -5.888   1.508   0.630  1.00  0.00           H  
HETATM   81  H6  UNL     1      -3.526   0.317   3.789  1.00  0.00           H  
HETATM   82  H7  UNL     1      -3.803  -1.413   4.087  1.00  0.00           H  
HETATM   83  H8  UNL     1      -1.713  -0.046   2.485  1.00  0.00           H  
HETATM   84  H9  UNL     1      -1.699  -1.756   3.213  1.00  0.00           H  
HETATM   85  H10 UNL     1      -3.155  -2.591   1.605  1.00  0.00           H  
HETATM   86  H11 UNL     1      -1.741  -2.714  -0.287  1.00  0.00           H  
HETATM   87  H12 UNL     1      -0.645  -0.049   0.529  1.00  0.00           H  
HETATM   88  H13 UNL     1       0.189  -0.488  -1.841  1.00  0.00           H  
HETATM   89  H14 UNL     1      -1.031  -2.505  -2.370  1.00  0.00           H  
HETATM   90  H15 UNL     1       0.715  -2.728  -2.558  1.00  0.00           H  
HETATM   91  H16 UNL     1      -0.053  -3.470  -1.147  1.00  0.00           H  
HETATM   92  H17 UNL     1       1.816  -0.346  -0.011  1.00  0.00           H  
HETATM   93  H18 UNL     1       1.560  -3.380   0.091  1.00  0.00           H  
HETATM   94  H19 UNL     1       0.737  -2.221   1.262  1.00  0.00           H  
HETATM   95  H20 UNL     1       2.107  -1.689   3.202  1.00  0.00           H  
HETATM   96  H21 UNL     1       2.942  -3.267   3.171  1.00  0.00           H  
HETATM   97  H22 UNL     1       3.899  -1.681   3.125  1.00  0.00           H  
HETATM   98  H23 UNL     1       4.966  -1.906   0.915  1.00  0.00           H  
HETATM   99  H24 UNL     1       5.449  -4.406  -2.400  1.00  0.00           H  
HETATM  100  H25 UNL     1       5.402  -4.447   0.662  1.00  0.00           H  
HETATM  101  H26 UNL     1       6.605  -5.148  -0.449  1.00  0.00           H  
HETATM  102  H27 UNL     1       6.026  -6.832  -2.033  1.00  0.00           H  
HETATM  103  H28 UNL     1       4.366  -6.312  -2.667  1.00  0.00           H  
HETATM  104  H29 UNL     1       4.566  -7.802  -1.720  1.00  0.00           H  
HETATM  105  H30 UNL     1       3.197  -5.103   0.383  1.00  0.00           H  
HETATM  106  H31 UNL     1       3.506  -8.244   1.348  1.00  0.00           H  
HETATM  107  H32 UNL     1       7.287  -3.234  -1.960  1.00  0.00           H  
HETATM  108  H33 UNL     1       6.782  -2.545  -0.427  1.00  0.00           H  
HETATM  109  H34 UNL     1       5.668  -2.007  -3.249  1.00  0.00           H  
HETATM  110  H35 UNL     1       6.704  -0.823  -2.297  1.00  0.00           H  
HETATM  111  H36 UNL     1       4.207  -0.392  -2.332  1.00  0.00           H  
HETATM  112  H37 UNL     1       5.224   1.782   1.392  1.00  0.00           H  
HETATM  113  H38 UNL     1       4.856   3.153   0.298  1.00  0.00           H  
HETATM  114  H39 UNL     1       6.990   3.046  -0.751  1.00  0.00           H  
HETATM  115  H40 UNL     1       7.181   3.220   1.030  1.00  0.00           H  
HETATM  116  H41 UNL     1       7.430   0.546  -0.469  1.00  0.00           H  
HETATM  117  H42 UNL     1       7.615   0.791   1.278  1.00  0.00           H  
HETATM  118  H43 UNL     1       9.490   2.335   0.916  1.00  0.00           H  
HETATM  119  H44 UNL     1       9.787   0.663   0.233  1.00  0.00           H  
HETATM  120  H45 UNL     1       8.937   3.199  -1.290  1.00  0.00           H  
HETATM  121  H46 UNL     1       9.077   1.602  -2.040  1.00  0.00           H  
HETATM  122  H47 UNL     1      11.203   3.344  -0.675  1.00  0.00           H  
HETATM  123  H48 UNL     1      11.021   3.039  -2.415  1.00  0.00           H  
HETATM  124  H49 UNL     1      11.676   0.883  -0.318  1.00  0.00           H  
HETATM  125  H50 UNL     1      11.408   0.622  -2.106  1.00  0.00           H  
HETATM  126  H51 UNL     1      13.760   0.587  -1.386  1.00  0.00           H  
HETATM  127  H52 UNL     1      13.417   1.940  -2.562  1.00  0.00           H  
HETATM  128  H53 UNL     1      13.213   3.514  -0.627  1.00  0.00           H  
HETATM  129  H54 UNL     1      14.810   2.831  -0.778  1.00  0.00           H  
HETATM  130  H55 UNL     1      12.565   1.931   1.140  1.00  0.00           H  
HETATM  131  H56 UNL     1      14.025   0.964   0.922  1.00  0.00           H  
HETATM  132  H57 UNL     1      13.997   3.993   1.670  1.00  0.00           H  
HETATM  133  H58 UNL     1      13.736   2.763   2.897  1.00  0.00           H  
HETATM  134  H59 UNL     1      15.974   1.914   2.720  1.00  0.00           H  
HETATM  135  H60 UNL     1      15.901   3.715   2.942  1.00  0.00           H  
HETATM  136  H61 UNL     1      17.748   3.298   1.658  1.00  0.00           H  
HETATM  137  H62 UNL     1      16.633   3.879   0.424  1.00  0.00           H  
HETATM  138  H63 UNL     1      17.584   1.016   0.942  1.00  0.00           H  
HETATM  139  H64 UNL     1      16.326   1.328  -0.241  1.00  0.00           H  
HETATM  140  H65 UNL     1      18.680   1.265  -1.038  1.00  0.00           H  
HETATM  141  H66 UNL     1      18.939   2.813  -0.084  1.00  0.00           H  
HETATM  142  H67 UNL     1      17.785   2.767  -1.521  1.00  0.00           H  
HETATM  143  H68 UNL     1      -4.975  -2.834   2.414  1.00  0.00           H  
HETATM  144  H69 UNL     1      -6.155  -1.677   3.022  1.00  0.00           H  
HETATM  145  H70 UNL     1      -7.255  -2.319   1.052  1.00  0.00           H  
HETATM  146  H71 UNL     1      -5.715  -2.548   0.189  1.00  0.00           H  
HETATM  147  H72 UNL     1      -5.548  -0.428  -0.561  1.00  0.00           H  
HETATM  148  H73 UNL     1      -7.071   1.294  -1.193  1.00  0.00           H  
HETATM  149  H74 UNL     1      -8.404   0.399  -2.725  1.00  0.00           H  
HETATM  150  H75 UNL     1      -9.203   2.333  -2.886  1.00  0.00           H  
HETATM  151  H76 UNL     1      -9.225  -1.415  -1.653  1.00  0.00           H  
HETATM  152  H77 UNL     1     -10.555  -0.667  -2.580  1.00  0.00           H  
HETATM  153  H78 UNL     1     -10.226  -0.699   0.470  1.00  0.00           H  
HETATM  154  H79 UNL     1     -12.171  -2.084  -1.388  1.00  0.00           H  
HETATM  155  H80 UNL     1     -10.519  -2.682  -1.083  1.00  0.00           H  
HETATM  156  H81 UNL     1     -11.584  -2.582   0.311  1.00  0.00           H  
HETATM  157  H82 UNL     1     -12.707  -0.238  -1.218  1.00  0.00           H  
HETATM  158  H83 UNL     1     -14.449   0.714  -1.552  1.00  0.00           H  
HETATM  159  H84 UNL     1     -15.208   1.847  -0.442  1.00  0.00           H  
HETATM  160  H85 UNL     1     -14.809  -0.618   0.338  1.00  0.00           H  
HETATM  161  H86 UNL     1     -14.726   0.713   1.509  1.00  0.00           H  
HETATM  162  H87 UNL     1     -12.771  -1.209   1.090  1.00  0.00           H  
HETATM  163  H88 UNL     1     -11.490   1.422   1.778  1.00  0.00           H  
HETATM  164  H89 UNL     1     -13.080   1.266   2.571  1.00  0.00           H  
HETATM  165  H90 UNL     1     -11.903  -0.014   2.852  1.00  0.00           H  
HETATM  166  H91 UNL     1     -12.707   4.976   0.023  1.00  0.00           H  
HETATM  167  H92 UNL     1     -13.925   4.731   1.263  1.00  0.00           H  
HETATM  168  H93 UNL     1     -15.649   4.120  -0.157  1.00  0.00           H  
HETATM  169  H94 UNL     1     -14.952   5.576  -0.868  1.00  0.00           H  
HETATM  170  H95 UNL     1     -14.401   4.462  -2.764  1.00  0.00           H  
HETATM  171  H96 UNL     1     -15.372   3.077  -2.217  1.00  0.00           H  
HETATM  172  H97 UNL     1     -13.335   2.165  -2.711  1.00  0.00           H  
HETATM  173  H98 UNL     1     -12.431   4.844  -2.554  1.00  0.00           H  
HETATM  174  H99 UNL     1     -11.286   3.884  -1.485  1.00  0.00           H  
HETATM  175  HA0 UNL     1     -11.539   3.465  -3.186  1.00  0.00           H  
CONECT    1    2    2   76   77
CONECT    2    3   57
CONECT    3    4    5   78
CONECT    4   79
CONECT    5    6   55   80
CONECT    6    7
CONECT    7    8   52   53
CONECT    8    9   81   82
CONECT    9   10   83   84
CONECT   10   11   52   85
CONECT   11   12   12   86
CONECT   12   13   87
CONECT   13   14   15   88
CONECT   14   89   90   91
CONECT   15   16   51   92
CONECT   16   17   93   94
CONECT   17   18   19   19
CONECT   18   95   96   97
CONECT   19   20   98
CONECT   20   21   32   51
CONECT   21   22
CONECT   22   23   30   99
CONECT   23   24  100  101
CONECT   24   25   26   27
CONECT   25  102  103  104
CONECT   26  105
CONECT   27   28   28   29
CONECT   29  106
CONECT   30   31  107  108
CONECT   31   32  109  110
CONECT   32   33  111
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40  118  119
CONECT   40   41  120  121
CONECT   41   42  122  123
CONECT   42   43  124  125
CONECT   43   44  126  127
CONECT   44   45  128  129
CONECT   45   46  130  131
CONECT   46   47  132  133
CONECT   47   48  134  135
CONECT   48   49  136  137
CONECT   49   50  138  139
CONECT   50  140  141  142
CONECT   53   54  143  144
CONECT   54   55  145  146
CONECT   55   56  147
CONECT   56   57
CONECT   57   58  148
CONECT   58   59   60  149
CONECT   59  150
CONECT   60   61  151  152
CONECT   61   62   63  153
CONECT   62  154  155  156
CONECT   63   64   68  157
CONECT   64   65
CONECT   65   66   70   74
CONECT   66   67  158  159
CONECT   67   68  160  161
CONECT   68   69  162
CONECT   69  163  164  165
CONECT   70   71
CONECT   71   72  166  167
CONECT   72   73  168  169
CONECT   73   74  170  171
CONECT   74   75  172
CONECT   75  173  174  175
END
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SMILES for HMDB0030443 (35S-Methylokadaic acid 7-hexadecanoate)

CCCCCCCCCCCCCCCC(=O)OC1CCC(CC(C)(O)C(O)=O)OC11OC(CC(C)=C1)C(C)\C=C\C1CCC2(CCC3OC(C(O)CC(C)C4OC5(CCC4C)OCCCC5C)C(=C)C(O)C3O2)O1
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INCHI for HMDB0030443 (35S-Methylokadaic acid 7-hexadecanoate)

InChI=1S/C61H100O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-52(63)70-51-28-27-47(39-58(8,67)57(65)66)72-61(51)38-40(2)36-50(73-61)41(3)25-26-46-30-32-59(71-46)33-31-49-56(74-59)53(64)45(7)55(69-49)48(62)37-43(5)54-42(4)29-34-60(75-54)44(6)23-22-35-68-60/h25-26,38,41-44,46-51,53-56,62,64,67H,7,9-24,27-37,39H2,1-6,8H3,(H,65,66)/b26-25+
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Synonyms
ValueSource
35S-Methylokadaate 7-hexadecanoateGenerator
35S-Methylokadaic acid 7-hexadecanoic acidGenerator
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoateHMDB
Chemical FormulaC61H100O14
Average Molecular Weight1057.4383
Monoisotopic Molecular Weight1056.711307908
IUPAC Name3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid
Traditional Name3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CCC(CC(C)(O)C(O)=O)OC11OC(CC(C)=C1)C(C)\C=C\C1CCC2(CCC3OC(C(O)CC(C)C4OC5(CCC4C)OCCCC5C)C(=C)C(O)C3O2)O1
InChI Identifier
InChI=1S/C61H100O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-52(63)70-51-28-27-47(39-58(8,67)57(65)66)72-61(51)38-40(2)36-50(73-61)41(3)25-26-46-30-32-59(71-46)33-31-49-56(74-59)53(64)45(7)55(69-49)48(62)37-43(5)54-42(4)29-34-60(75-54)44(6)23-22-35-68-60/h25-26,38,41-44,46-51,53-56,62,64,67H,7,9-24,27-37,39H2,1-6,8H3,(H,65,66)/b26-25+
InChI KeyKZFKUHIFDVFMKF-OCEACIFDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Ketal
  • Fatty acid ester
  • Alpha-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Oxane
  • Pyran
  • Tetrahydrofuran
  • Tertiary alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point78 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00011 g/LALOGPS
logP6.59ALOGPS
logP12.54ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)3.57ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area188.9 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity288.79 m³·mol⁻¹ChemAxon
Polarizability123.94 ųChemAxon
Number of Rings7ChemAxon
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]-359.8430932474
DeepCCS[M+Na]+333.79230932474
AllCCS[M+H]+328.632859911
AllCCS[M+H-H2O]+328.332859911
AllCCS[M+NH4]+328.932859911
AllCCS[M+Na]+329.032859911
AllCCS[M-H]-259.932859911
AllCCS[M+Na-2H]-266.632859911
AllCCS[M+HCOO]-273.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 10V, Positive-QTOFsplash10-000i-9110021025-fe49ff7418ec670c0ef22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 20V, Positive-QTOFsplash10-000i-9050050358-6da8857e14f439e29e4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 40V, Positive-QTOFsplash10-0a4r-9011070425-8be2b9d6c92d5f6b179f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 10V, Negative-QTOFsplash10-000i-9011200000-5ef0b744298d784f96e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 20V, Negative-QTOFsplash10-000i-9133000201-4d933888ad2482c21a712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 40V, Negative-QTOFsplash10-0900-3393301100-7a26a8183c44a147ddae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 10V, Negative-QTOFsplash10-0a4i-9030000001-68381d6138102eaf276c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 20V, Negative-QTOFsplash10-0a4i-9020000002-0cd61dfee49938baa0d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 40V, Negative-QTOFsplash10-0k9i-5190100202-cd06bb27a3821e69c3142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 10V, Positive-QTOFsplash10-0a4r-9000000001-b0c5fdf3f77c9fd133df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 20V, Positive-QTOFsplash10-052r-9200010001-4777909c9dbfb9813c082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 35S-Methylokadaic acid 7-hexadecanoate 40V, Positive-QTOFsplash10-053u-9010010003-b0afaf24fb951dc4af5b2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB002308
KNApSAcK IDNot Available
Chemspider ID4946428
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6442341
PDB IDNot Available
ChEBI ID165392
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.