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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:47:09 UTC

Update Date

2021-09-26 23:15:10 UTC

HMDB ID

HMDB0258348

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

Description

2,5-bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review very few articles have been published on 2,5-bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-bis[2-[(3e)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3h-pyrano[2,3-e]isoindol-8-yl]pentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004231518552D          

 63 68  0  0  0  0            999 V2000
    6.4053   -8.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -8.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -7.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554   -6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -6.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -5.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537   -5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -5.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4126   -7.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -6.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -6.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3288   -8.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -7.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4924   -7.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -6.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4422   -5.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4561   -4.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2398   -5.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2875   -4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2509   -5.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0755   -5.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8163   -4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917   -4.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7325   -4.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8052   -7.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040   -7.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322   -7.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -6.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2233   -6.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -8.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 24 60  1  0  0  0  0
 60 61  1  0  0  0  0
 13 61  1  0  0  0  0
 21 61  2  0  0  0  0
  6 62  1  0  0  0  0
  2 63  1  0  0  0  0
M  END

HMDB0258348
     RDKit          3D
2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9...
131136  0  0  0  0  0  0  0  0999 V2000
   11.2239   -4.2632    2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6789   -3.2636    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077   -1.8576    2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801   -3.6182    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322   -2.7066   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3440   -3.0191   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -2.9189   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626   -3.8035    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648   -2.1259   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   -1.1888   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294    0.2152   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    1.0306   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    0.4169    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.2860    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465    3.2176   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    3.4534   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297    4.3475   -2.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528    4.5600   -3.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    5.0039   -2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230    4.7708   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    3.8748   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    3.7299   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.8140   -0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    5.4224    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    5.0171   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    3.7238    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    2.4387   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    2.3908   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    1.4316   -2.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    3.3407   -2.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    1.3299    0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    1.2711   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    0.0552    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.5755    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -1.7642    1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -2.2804    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -3.4543    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2098   -0.4430    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574    0.2038   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414   -0.1015    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363    0.4742   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9932    0.5362    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3658    0.4879    1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0124   -0.7918    2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2517   -1.1510    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6845   -2.5439    2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2189   -0.3202    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7700   -0.8245   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9877   -2.7205   -2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8742   -3.3709   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8974   -2.1796   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -2.1471    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    0.1922    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -0.0866    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    5.3652   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    6.2303   -2.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    2.7249   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653    1.2887   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    0.9640   -0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8643   -5.0111    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4006   -4.8065    3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753   -3.7437    3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0223   -1.1961    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2091   -1.6969    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5528   -1.5642    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706   -4.6995    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4386   -2.7206   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685   -1.6421   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3773   -4.1223   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917   -2.5183   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450   -4.6430    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421   -3.2441    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608   -4.2705    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -2.1655    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -1.5817   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085   -1.2964   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503    0.7135   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    0.2025   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248    1.1779    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004231518552D          

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M  END
> <DATABASE_ID>
HMDB0258348

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC1(C)OC2=C3CN(C(CCCN4CC5=C(C=C(O)C6=C5OC(C)(CCC=C(C)CCC=C(C)C)C(O)C6)C4=O)C(O)=O)C(=O)C3=CC(O)=C2CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H68N2O10/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(56)26-36-41(54)24-34-38(45(36)62-50)28-52(47(34)58)23-13-20-40(49(60)61)53-29-39-35(48(53)59)25-42(55)37-27-44(57)51(8,63-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-57H,9-13,16-17,20-23,26-29H2,1-8H3,(H,60,61)

> <INCHI_KEY>
CRNDCHORWGDFGR-UHFFFAOYSA-N

> <FORMULA>
C51H68N2O10

> <MOLECULAR_WEIGHT>
869.109

> <EXACT_MASS>
868.487396398

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
99.13306344959119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
8.226370048666666

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.651016268211514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0276188293330235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3498433596504027

> <JCHEM_POLAR_SURFACE_AREA>
177.29999999999998

> <JCHEM_REFRACTIVITY>
248.94250000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-3H,4H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258348
     RDKit          3D
2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9...
131136  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      11.957 -15.624   0.000  0.00  0.00           C+0
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HETATM   31  C   UNK     0     -10.784 -10.288   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.323 -10.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.134 -11.549   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -14.674 -11.501   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.454 -13.025   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.137 -11.982   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.285 -10.956   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.748 -11.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -19.896 -10.411   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -19.581  -8.904   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.359 -10.892   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -22.507  -9.866   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -23.970 -10.347   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -25.118  -9.321   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -26.581  -9.802   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -24.803  -7.814   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.402 -10.144   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -16.941 -10.096   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -14.590  -8.835   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.051  -8.883   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.240  -7.574   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -12.968  -6.217   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.701  -7.622   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.973  -8.979   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.477  -9.346   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.301  -8.352   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.103 -13.233   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.794 -14.044   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.460 -13.961   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.297 -11.278   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.697 -12.454   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.017 -11.813   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.317 -16.005   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   62                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   16                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   61                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   61                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   60                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   57                                                  
CONECT   29   28   30   55                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   54                                                  
CONECT   32   31   33   50                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   47                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   34   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   32   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   31   55                                                  
CONECT   55   54   29   56                                                  
CONECT   56   55                                                            
CONECT   57   28   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   24   61                                                       
CONECT   61   60   13   21                                                  
CONECT   62    6                                                            
CONECT   63    2                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

COMPND    HMDB0258348
HETATM    1  C1  UNL     1      11.224  -4.263   2.580  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.679  -3.264   1.606  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.608  -1.858   2.050  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.280  -3.618   0.402  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.732  -2.707  -0.620  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.344  -3.019  -1.081  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.323  -2.919  -0.047  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.463  -3.803   1.168  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.265  -2.126  -0.084  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.874  -1.189  -1.137  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.629   0.215  -0.766  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.712   1.031  -0.184  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.201   0.417   1.104  1.00  0.00           C  
HETATM   14  O1  UNL     1       6.094   2.286   0.202  1.00  0.00           O  
HETATM   15  C14 UNL     1       5.746   3.218  -0.765  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.749   3.453  -1.715  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.530   4.347  -2.729  1.00  0.00           C  
HETATM   18  O2  UNL     1       7.553   4.560  -3.665  1.00  0.00           O  
HETATM   19  C17 UNL     1       5.329   5.004  -2.798  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.323   4.771  -1.842  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.542   3.875  -0.833  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.300   3.730  -0.007  1.00  0.00           C  
HETATM   23  N1  UNL     1       2.455   4.814  -0.387  1.00  0.00           N  
HETATM   24  C21 UNL     1       1.317   5.422   0.235  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.009   5.017  -0.180  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.612   3.724   0.098  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.050   2.439  -0.349  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.061   2.391  -1.811  1.00  0.00           C  
HETATM   29  O3  UNL     1      -0.496   1.432  -2.441  1.00  0.00           O  
HETATM   30  O4  UNL     1       0.746   3.341  -2.578  1.00  0.00           O  
HETATM   31  N2  UNL     1      -0.972   1.330   0.063  1.00  0.00           N  
HETATM   32  C26 UNL     1      -2.369   1.271  -0.241  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.898   0.055   0.413  1.00  0.00           C  
HETATM   34  C28 UNL     1      -1.850  -0.575   1.029  1.00  0.00           C  
HETATM   35  C29 UNL     1      -2.133  -1.764   1.709  1.00  0.00           C  
HETATM   36  C30 UNL     1      -3.406  -2.280   1.762  1.00  0.00           C  
HETATM   37  O5  UNL     1      -3.673  -3.454   2.436  1.00  0.00           O  
HETATM   38  C31 UNL     1      -4.444  -1.616   1.128  1.00  0.00           C  
HETATM   39  C32 UNL     1      -4.210  -0.443   0.446  1.00  0.00           C  
HETATM   40  O6  UNL     1      -5.257   0.204  -0.181  1.00  0.00           O  
HETATM   41  C33 UNL     1      -6.641  -0.101   0.077  1.00  0.00           C  
HETATM   42  C34 UNL     1      -7.436   0.474  -1.067  1.00  0.00           C  
HETATM   43  C35 UNL     1      -6.993   0.536   1.356  1.00  0.00           C  
HETATM   44  C36 UNL     1      -8.366   0.488   1.879  1.00  0.00           C  
HETATM   45  C37 UNL     1      -9.012  -0.792   2.135  1.00  0.00           C  
HETATM   46  C38 UNL     1     -10.252  -1.151   1.788  1.00  0.00           C  
HETATM   47  C39 UNL     1     -10.684  -2.544   2.173  1.00  0.00           C  
HETATM   48  C40 UNL     1     -11.219  -0.320   1.090  1.00  0.00           C  
HETATM   49  C41 UNL     1     -11.770  -0.825  -0.189  1.00  0.00           C  
HETATM   50  C42 UNL     1     -10.853  -1.118  -1.279  1.00  0.00           C  
HETATM   51  C43 UNL     1     -10.890  -2.334  -1.841  1.00  0.00           C  
HETATM   52  C44 UNL     1      -9.988  -2.720  -2.962  1.00  0.00           C  
HETATM   53  C45 UNL     1     -11.874  -3.371  -1.361  1.00  0.00           C  
HETATM   54  C46 UNL     1      -6.658  -1.622   0.077  1.00  0.00           C  
HETATM   55  O7  UNL     1      -7.897  -2.180  -0.045  1.00  0.00           O  
HETATM   56  C47 UNL     1      -5.816  -2.147   1.184  1.00  0.00           C  
HETATM   57  C48 UNL     1      -0.631   0.192   0.828  1.00  0.00           C  
HETATM   58  O8  UNL     1       0.537  -0.087   1.252  1.00  0.00           O  
HETATM   59  C49 UNL     1       3.038   5.365  -1.604  1.00  0.00           C  
HETATM   60  O9  UNL     1       2.478   6.230  -2.320  1.00  0.00           O  
HETATM   61  C50 UNL     1       8.017   2.725  -1.532  1.00  0.00           C  
HETATM   62  C51 UNL     1       7.865   1.289  -1.110  1.00  0.00           C  
HETATM   63  O10 UNL     1       9.090   0.964  -0.474  1.00  0.00           O  
HETATM   64  H1  UNL     1      11.864  -5.011   2.093  1.00  0.00           H  
HETATM   65  H2  UNL     1      10.401  -4.807   3.081  1.00  0.00           H  
HETATM   66  H3  UNL     1      11.875  -3.744   3.335  1.00  0.00           H  
HETATM   67  H4  UNL     1      11.022  -1.196   1.278  1.00  0.00           H  
HETATM   68  H5  UNL     1      11.209  -1.697   2.986  1.00  0.00           H  
HETATM   69  H6  UNL     1       9.553  -1.564   2.273  1.00  0.00           H  
HETATM   70  H7  UNL     1      10.371  -4.700   0.123  1.00  0.00           H  
HETATM   71  H8  UNL     1      10.439  -2.721  -1.482  1.00  0.00           H  
HETATM   72  H9  UNL     1       9.768  -1.642  -0.239  1.00  0.00           H  
HETATM   73  H10 UNL     1       8.377  -4.122  -1.373  1.00  0.00           H  
HETATM   74  H11 UNL     1       8.092  -2.518  -2.041  1.00  0.00           H  
HETATM   75  H12 UNL     1       8.145  -4.643   0.957  1.00  0.00           H  
HETATM   76  H13 UNL     1       7.842  -3.244   2.023  1.00  0.00           H  
HETATM   77  H14 UNL     1       6.461  -4.270   1.376  1.00  0.00           H  
HETATM   78  H15 UNL     1       5.580  -2.165   0.783  1.00  0.00           H  
HETATM   79  H16 UNL     1       4.871  -1.582  -1.516  1.00  0.00           H  
HETATM   80  H17 UNL     1       6.509  -1.296  -2.067  1.00  0.00           H  
HETATM   81  H18 UNL     1       5.150   0.714  -1.648  1.00  0.00           H  
HETATM   82  H19 UNL     1       4.781   0.203  -0.006  1.00  0.00           H  
HETATM   83  H20 UNL     1       7.625   1.178   1.796  1.00  0.00           H  
HETATM   84  H21 UNL     1       8.034  -0.304   0.931  1.00  0.00           H  
HETATM   85  H22 UNL     1       6.393  -0.091   1.666  1.00  0.00           H  
HETATM   86  H23 UNL     1       7.354   5.226  -4.398  1.00  0.00           H  
HETATM   87  H24 UNL     1       5.159   5.702  -3.586  1.00  0.00           H  
HETATM   88  H25 UNL     1       2.891   2.748  -0.359  1.00  0.00           H  
HETATM   89  H26 UNL     1       3.502   3.660   1.066  1.00  0.00           H  
HETATM   90  H27 UNL     1       1.466   6.549   0.228  1.00  0.00           H  
HETATM   91  H28 UNL     1       1.400   5.199   1.354  1.00  0.00           H  
HETATM   92  H29 UNL     1      -0.735   5.823   0.227  1.00  0.00           H  
HETATM   93  H30 UNL     1      -0.146   5.226  -1.328  1.00  0.00           H  
HETATM   94  H31 UNL     1      -0.763   3.690   1.249  1.00  0.00           H  
HETATM   95  H32 UNL     1      -1.718   3.776  -0.219  1.00  0.00           H  
HETATM   96  H33 UNL     1       0.897   2.148   0.097  1.00  0.00           H  
HETATM   97  H34 UNL     1       1.616   3.092  -3.040  1.00  0.00           H  
HETATM   98  H35 UNL     1      -2.496   1.231  -1.347  1.00  0.00           H  
HETATM   99  H36 UNL     1      -2.913   2.179   0.145  1.00  0.00           H  
HETATM  100  H37 UNL     1      -1.291  -2.246   2.186  1.00  0.00           H  
HETATM  101  H38 UNL     1      -2.925  -3.961   2.907  1.00  0.00           H  
HETATM  102  H39 UNL     1      -7.663  -0.405  -1.744  1.00  0.00           H  
HETATM  103  H40 UNL     1      -8.386   0.936  -0.721  1.00  0.00           H  
HETATM  104  H41 UNL     1      -6.807   1.144  -1.646  1.00  0.00           H  
HETATM  105  H42 UNL     1      -6.277   0.226   2.176  1.00  0.00           H  
HETATM  106  H43 UNL     1      -6.730   1.643   1.241  1.00  0.00           H  
HETATM  107  H44 UNL     1      -9.059   1.072   1.206  1.00  0.00           H  
HETATM  108  H45 UNL     1      -8.443   1.077   2.863  1.00  0.00           H  
HETATM  109  H46 UNL     1      -8.446  -1.582   2.687  1.00  0.00           H  
HETATM  110  H47 UNL     1     -10.368  -2.740   3.234  1.00  0.00           H  
HETATM  111  H48 UNL     1     -11.791  -2.648   2.129  1.00  0.00           H  
HETATM  112  H49 UNL     1     -10.135  -3.252   1.538  1.00  0.00           H  
HETATM  113  H50 UNL     1     -10.922   0.742   0.927  1.00  0.00           H  
HETATM  114  H51 UNL     1     -12.107  -0.220   1.793  1.00  0.00           H  
HETATM  115  H52 UNL     1     -12.441  -1.709   0.024  1.00  0.00           H  
HETATM  116  H53 UNL     1     -12.487  -0.044  -0.571  1.00  0.00           H  
HETATM  117  H54 UNL     1     -10.153  -0.401  -1.643  1.00  0.00           H  
HETATM  118  H55 UNL     1     -10.680  -3.169  -3.744  1.00  0.00           H  
HETATM  119  H56 UNL     1      -9.538  -1.835  -3.450  1.00  0.00           H  
HETATM  120  H57 UNL     1      -9.269  -3.510  -2.684  1.00  0.00           H  
HETATM  121  H58 UNL     1     -11.608  -3.637  -0.318  1.00  0.00           H  
HETATM  122  H59 UNL     1     -12.923  -3.006  -1.460  1.00  0.00           H  
HETATM  123  H60 UNL     1     -11.772  -4.289  -1.953  1.00  0.00           H  
HETATM  124  H61 UNL     1      -6.107  -1.893  -0.878  1.00  0.00           H  
HETATM  125  H62 UNL     1      -8.017  -2.752  -0.834  1.00  0.00           H  
HETATM  126  H63 UNL     1      -5.703  -3.264   0.990  1.00  0.00           H  
HETATM  127  H64 UNL     1      -6.252  -2.102   2.190  1.00  0.00           H  
HETATM  128  H65 UNL     1       8.661   2.734  -2.440  1.00  0.00           H  
HETATM  129  H66 UNL     1       8.629   3.231  -0.721  1.00  0.00           H  
HETATM  130  H67 UNL     1       7.854   0.674  -2.030  1.00  0.00           H  
HETATM  131  H68 UNL     1       9.539   1.764  -0.119  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    4    4
CONECT    3   67   68   69
CONECT    4    5   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8    9    9
CONECT    8   75   76   77
CONECT    9   10   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   14   62
CONECT   13   83   84   85
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17   61
CONECT   17   18   19   19
CONECT   18   86
CONECT   19   20   87
CONECT   20   21   21   59
CONECT   21   22
CONECT   22   23   88   89
CONECT   23   24   59
CONECT   24   25   90   91
CONECT   25   26   92   93
CONECT   26   27   94   95
CONECT   27   28   31   96
CONECT   28   29   29   30
CONECT   30   97
CONECT   31   32   57
CONECT   32   33   98   99
CONECT   33   34   34   39
CONECT   34   35   57
CONECT   35   36   36  100
CONECT   36   37   38
CONECT   37  101
CONECT   38   39   39   56
CONECT   39   40
CONECT   40   41
CONECT   41   42   43   54
CONECT   42  102  103  104
CONECT   43   44  105  106
CONECT   44   45  107  108
CONECT   45   46   46  109
CONECT   46   47   48
CONECT   47  110  111  112
CONECT   48   49  113  114
CONECT   49   50  115  116
CONECT   50   51   51  117
CONECT   51   52   53
CONECT   52  118  119  120
CONECT   53  121  122  123
CONECT   54   55   56  124
CONECT   55  125
CONECT   56  126  127
CONECT   57   58   58
CONECT   59   60   60
CONECT   61   62  128  129
CONECT   62   63  130
CONECT   63  131
END

HMDB0258348
     RDKit          3D
2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9...
131136  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,5-Bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoate	Generator

Chemical Formula

C₅₁H₆₈N₂O₁₀

Average Molecular Weight

869.109

Monoisotopic Molecular Weight

868.487396398

IUPAC Name

2,5-bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

Traditional Name

2,5-bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-3H,4H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC1(C)OC2=C3CN(C(CCCN4CC5=C(C=C(O)C6=C5OC(C)(CCC=C(C)CCC=C(C)C)C(O)C6)C4=O)C(O)=O)C(=O)C3=CC(O)=C2CC1O

InChI Identifier

InChI=1S/C51H68N2O10/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(56)26-36-41(54)24-34-38(45(36)62-50)28-52(47(34)58)23-13-20-40(49(60)61)53-29-39-35(48(53)59)25-42(55)37-27-44(57)51(8,63-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-57H,9-13,16-17,20-23,26-29H2,1-8H3,(H,60,61)

InChI Key

CRNDCHORWGDFGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
Aromatic monoterpenoid
Chromane
Benzopyran
1-benzopyran
Monoterpenoid
Isoindolone
Indole
Isoindoline
Isoindole
Isoindole or derivatives
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Tertiary carboxylic acid amide
Lactam
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.57	ALOGPS
logP	8.23	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	248.94 m³·mol⁻¹	ChemAxon
Polarizability	99.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	283.585	30932474
DeepCCS	[M-H]-	281.26	30932474
DeepCCS	[M-2H]-	314.919	30932474
DeepCCS	[M+Na]+	289.346	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid	CC(C)=CCCC(C)=CCCC1(C)OC2=C3CN(C(CCCN4CC5=C(C=C(O)C6=C5OC(C)(CCC=C(C)CCC=C(C)C)C(O)C6)C4=O)C(O)=O)C(=O)C3=CC(O)=C2CC1O	5992.7	Standard polar	33892256
2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid	CC(C)=CCCC(C)=CCCC1(C)OC2=C3CN(C(CCCN4CC5=C(C=C(O)C6=C5OC(C)(CCC=C(C)CCC=C(C)C)C(O)C6)C4=O)C(O)=O)C(=O)C3=CC(O)=C2CC1O	5548.3	Standard non polar	33892256
2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid	CC(C)=CCCC(C)=CCCC1(C)OC2=C3CN(C(CCCN4CC5=C(C=C(O)C6=C5OC(C)(CCC=C(C)CCC=C(C)C)C(O)C6)C4=O)C(O)=O)C(=O)C3=CC(O)=C2CC1O	6570.1	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74022634

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid (HMDB0258348)

MOL for HMDB0258348 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

3D MOL for HMDB0258348 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

3D SDF for HMDB0258348 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

3D-SDF for HMDB0258348 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

PDB for HMDB0258348 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

3D PDB for HMDB0258348 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

SMILES for HMDB0258348 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

INCHI for HMDB0258348 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

Structure for HMDB0258348 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

3D Structure for HMDB0258348 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized