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Showing metabocard for 2,2-Dimethylhexanal (HMDB0302637)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:19:07 UTC
Update Date2021-09-23 19:19:07 UTC
HMDB IDHMDB0302637
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2-Dimethylhexanal
Description(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on (5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302637 (2,2-Dimethylhexanal)


  Mrv0541 02241221102D          

 71 75  0  0  0  0            999 V2000
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   -1.3842   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0302637 (2,2-Dimethylhexanal)

HMDB0302637
     RDKit          3D
2,2-Dimethylhexanal
145149  0  0  0  0  0  0  0  0999 V2000
    7.0834   -0.8425   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    0.0553   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100    0.5300    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.3907   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -0.3953    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -1.2382    1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509   -0.1704    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.6949    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0302637 (2,2-Dimethylhexanal)


  Mrv0541 02241221102D          

 71 75  0  0  0  0            999 V2000
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 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 57 68  1  0  0  0  0
 56 69  1  0  0  0  0
 53 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302637

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CC(=O)\C=C\CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CC(=O)OC1=C(C)C(C)=C2OC(C)(C\C=C\C(=O)CC(=O)\C=C\CC3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)CCC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39;1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H2,1-10H3;6-7,23H,8-11H2,1-5H3/b13-11+,14-12+;7-6+

> <INCHI_KEY>
STEBXSCCMKRNFN-NZCDHXEHSA-N

> <FORMULA>
C59H74O12

> <MOLECULAR_WEIGHT>
975.2117

> <EXACT_MASS>
974.518027832

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.15450371427073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate

> <JCHEM_LOGP>
9.242725218999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.532009994506598

> <JCHEM_PKA_STRONGEST_BASIC>
-4.346356930492419

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
185.26160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302637 (2,2-Dimethylhexanal)

HMDB0302637
     RDKit          3D
2,2-Dimethylhexanal
145149  0  0  0  0  0  0  0  0999 V2000
    7.0834   -0.8425   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    0.0553   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100    0.5300    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.3907   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -0.3953    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -1.2382    1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509   -0.1704    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.6949    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    0.9229    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    0.6336    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    1.5841   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7493   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -1.2907   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.6890   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -1.2834   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -2.4872   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.7694   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -1.3698   -0.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562    0.3452    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507    0.8904    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    0.9354    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    2.1326    1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    0.4268    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    1.0067    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4211   -1.6933    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0668   -1.0665    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026   -1.2295    1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6536   -0.3036   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3780    0.2431   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    1.5027    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3446    2.2200    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905    2.0069    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    3.3339    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    1.2422    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800   -0.0036   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428   -0.5187   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5483   -1.8644   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -0.7871   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -0.5427   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    0.9174   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    1.1933    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.2305   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    0.3996   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -0.4473   -2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -1.2730   -2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.0481   -3.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -1.2648   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -2.2104   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -2.9154   -3.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -2.3222   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.6107   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473   -1.7189    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -0.4013    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    0.6742    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -0.0083   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372    1.1653   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207    0.7017    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926    1.1306   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3658    2.0612   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2866    0.7098    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5923    1.1402    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3612    0.3929   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7408    0.8027   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8971   -0.6464   -1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1116   -0.1547    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2890   -0.5901    2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500   -0.5760    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6554   -1.4965    3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7459   -0.1590    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -0.6230    1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439    1.7156    0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823   -1.7903   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -1.0470   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -0.3778   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    1.4629    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    0.2333   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.7422    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    1.2628   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    1.9746    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    0.3007    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    1.2917   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.4443   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    2.6308   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.4090    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.7671   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -2.3962   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.2337   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -2.7812   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -3.3662   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -2.2664   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006   -2.1920   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0284    0.8463    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958    1.9543    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7685    0.3290    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    1.9606    2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    2.4601    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    2.9543    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6224   -2.0454   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4514   -2.4981    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1402   -0.8790    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.7109    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2004    3.2979    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1487    2.0685    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    4.1074    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    3.3506    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    3.5897    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67 69  2  0
 69 70  1  0
 40 71  1  0
 24 10  1  0
 36 29  1  0
 70 53  1  0
 23 14  1  0
 71 34  1  0
 69 57  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  4 75  1  0
  4 76  1  0
  7 77  1  0
  8 78  1  0
  9 79  1  0
  9 80  1  0
 11 81  1  0
 11 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 16 88  1  0
 16 89  1  0
 16 90  1  0
 18 91  1  0
 20 92  1  0
 20 93  1  0
 20 94  1  0
 22 95  1  0
 22 96  1  0
 22 97  1  0
 25 98  1  0
 25 99  1  0
 25100  1  0
 31101  1  0
 31102  1  0
 31103  1  0
 33104  1  0
 33105  1  0
 33106  1  0
 37107  1  0
 37108  1  0
 37109  1  0
 38110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 41114  1  0
 41115  1  0
 41116  1  0
 42117  1  0
 42118  1  0
 43119  1  0
 44120  1  0
 47121  1  0
 47122  1  0
 50123  1  0
 51124  1  0
 52125  1  0
 52126  1  0
 54127  1  0
 54128  1  0
 54129  1  0
 55130  1  0
 55131  1  0
 56132  1  0
 56133  1  0
 59134  1  0
 59135  1  0
 59136  1  0
 63137  1  0
 63138  1  0
 63139  1  0
 66140  1  0
 66141  1  0
 66142  1  0
 68143  1  0
 68144  1  0
 68145  1  0
M  END
Download

PDB for HMDB0302637 (2,2-Dimethylhexanal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.585   0.559   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.251  -0.211   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.251  -1.751   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.918  -2.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.584  -1.751   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.584  -0.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.918   0.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.918   2.099   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.250   0.559   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.084  -0.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.084  -1.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.250  -2.521   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.900   1.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.439   1.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.255   2.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.794   2.293   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.610   3.599   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.517   0.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.056   0.880   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.872   2.186   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.779  -0.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.623  -0.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.918  -4.061   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.585  -2.521   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.525   1.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.845   0.158   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.309  -0.318   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.454   0.712   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.919   0.237   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.239  -1.270   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.094  -2.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.630  -1.824   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.485  -2.855   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.021  -2.379   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.700  -0.873   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.236  -0.397   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.876  -3.409   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.196  -4.916   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.661  -5.392   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.052  -5.946   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.805  -4.361   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.445   1.684   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.962   1.951   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.489   3.398   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.005   3.666   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      23.532   5.113   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      23.995   2.486   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.512   2.753   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      26.039   4.200   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      26.502   1.574   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.018   1.841   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.008   0.661   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.525   0.929   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      31.858   1.699   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      33.192   0.929   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.526   1.699   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.859   0.929   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.859  -0.611   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      34.526  -1.381   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.192  -0.611   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      31.858  -1.381   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      30.525  -0.611   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.526  -2.921   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      37.193  -1.381   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      38.527  -0.611   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      38.527   0.929   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      39.860  -1.381   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      37.193   1.699   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      34.526   3.239   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      29.998   2.376   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      20.413   0.609   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   13   22                                             
CONECT   11   10   12                                                       
CONECT   12   11    5                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   10                                                            
CONECT   23    4                                                            
CONECT   24    3                                                            
CONECT   25   26                                                            
CONECT   26   25   27   35                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   42   71                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   26   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   33                                                            
CONECT   42   29   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   62   70                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   69                                                  
CONECT   57   56   58   68                                                  
CONECT   58   57   59   64                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   53                                                       
CONECT   63   59                                                            
CONECT   64   58   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   57                                                            
CONECT   69   56                                                            
CONECT   70   53                                                            
CONECT   71   29                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END
Download

3D PDB for HMDB0302637 (2,2-Dimethylhexanal)

COMPND    HMDB0302637
HETATM    1  C1  UNL     1       7.083  -0.842  -1.738  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.711   0.055  -0.611  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.610   0.530   0.062  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.323   0.391  -0.277  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.810  -0.395   0.882  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.515  -1.238   1.484  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.451  -0.170   1.319  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.633   0.695   0.749  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.246   0.923   1.196  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.215   0.634   0.122  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.543   1.584  -1.036  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.290  -0.749  -0.400  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.954  -1.291  -0.994  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.196  -0.689  -0.468  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.389  -1.283  -0.809  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.483  -2.487  -1.675  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.602  -0.769  -0.347  1.00  0.00           C  
HETATM   18  O3  UNL     1      -5.803  -1.370  -0.692  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.656   0.345   0.462  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.951   0.890   0.953  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.456   0.935   0.799  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.451   2.133   1.664  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.235   0.427   0.340  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.032   1.007   0.669  1.00  0.00           O  
HETATM   25  C21 UNL     1      12.421  -1.693   1.028  1.00  0.00           C  
HETATM   26  C22 UNL     1      11.067  -1.067   0.993  1.00  0.00           C  
HETATM   27  O5  UNL     1      10.303  -1.230   1.954  1.00  0.00           O  
HETATM   28  O6  UNL     1      10.654  -0.304  -0.102  1.00  0.00           O  
HETATM   29  C23 UNL     1       9.378   0.243  -0.052  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.150   1.503   0.490  1.00  0.00           C  
HETATM   31  C25 UNL     1      10.345   2.220   1.006  1.00  0.00           C  
HETATM   32  C26 UNL     1       7.891   2.007   0.523  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.647   3.334   1.092  1.00  0.00           C  
HETATM   34  C28 UNL     1       6.834   1.242   0.006  1.00  0.00           C  
HETATM   35  C29 UNL     1       7.080  -0.004  -0.526  1.00  0.00           C  
HETATM   36  C30 UNL     1       8.343  -0.519  -0.564  1.00  0.00           C  
HETATM   37  C31 UNL     1       8.548  -1.864  -1.148  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.950  -0.787  -1.063  1.00  0.00           C  
HETATM   39  C33 UNL     1       4.771  -0.543  -0.146  1.00  0.00           C  
HETATM   40  C34 UNL     1       4.388   0.917  -0.143  1.00  0.00           C  
HETATM   41  C35 UNL     1       3.512   1.193   1.062  1.00  0.00           C  
HETATM   42  C36 UNL     1       3.670   1.230  -1.436  1.00  0.00           C  
HETATM   43  C37 UNL     1       2.456   0.400  -1.563  1.00  0.00           C  
HETATM   44  C38 UNL     1       2.296  -0.447  -2.585  1.00  0.00           C  
HETATM   45  C39 UNL     1       1.118  -1.273  -2.735  1.00  0.00           C  
HETATM   46  O7  UNL     1       1.036  -2.048  -3.722  1.00  0.00           O  
HETATM   47  C40 UNL     1      -0.015  -1.265  -1.786  1.00  0.00           C  
HETATM   48  C41 UNL     1      -1.079  -2.210  -2.170  1.00  0.00           C  
HETATM   49  O8  UNL     1      -0.980  -2.915  -3.194  1.00  0.00           O  
HETATM   50  C42 UNL     1      -2.262  -2.322  -1.342  1.00  0.00           C  
HETATM   51  C43 UNL     1      -2.455  -1.611  -0.236  1.00  0.00           C  
HETATM   52  C44 UNL     1      -3.647  -1.719   0.606  1.00  0.00           C  
HETATM   53  C45 UNL     1      -4.395  -0.401   0.711  1.00  0.00           C  
HETATM   54  C46 UNL     1      -3.516   0.674   1.312  1.00  0.00           C  
HETATM   55  C47 UNL     1      -4.780  -0.008  -0.681  1.00  0.00           C  
HETATM   56  C48 UNL     1      -5.737   1.165  -0.674  1.00  0.00           C  
HETATM   57  C49 UNL     1      -6.921   0.702   0.130  1.00  0.00           C  
HETATM   58  C50 UNL     1      -8.193   1.131  -0.181  1.00  0.00           C  
HETATM   59  C51 UNL     1      -8.366   2.061  -1.323  1.00  0.00           C  
HETATM   60  C52 UNL     1      -9.287   0.710   0.549  1.00  0.00           C  
HETATM   61  O9  UNL     1     -10.592   1.140   0.242  1.00  0.00           O  
HETATM   62  C53 UNL     1     -11.361   0.393  -0.656  1.00  0.00           C  
HETATM   63  C54 UNL     1     -12.741   0.803  -1.012  1.00  0.00           C  
HETATM   64  O10 UNL     1     -10.897  -0.646  -1.183  1.00  0.00           O  
HETATM   65  C55 UNL     1      -9.112  -0.155   1.608  1.00  0.00           C  
HETATM   66  C56 UNL     1     -10.289  -0.590   2.370  1.00  0.00           C  
HETATM   67  C57 UNL     1      -7.850  -0.576   1.911  1.00  0.00           C  
HETATM   68  C58 UNL     1      -7.655  -1.496   3.038  1.00  0.00           C  
HETATM   69  C59 UNL     1      -6.746  -0.159   1.184  1.00  0.00           C  
HETATM   70  O11 UNL     1      -5.497  -0.623   1.543  1.00  0.00           O  
HETATM   71  O12 UNL     1       5.544   1.716   0.020  1.00  0.00           O  
HETATM   72  H1  UNL     1       7.482  -1.790  -1.282  1.00  0.00           H  
HETATM   73  H2  UNL     1       6.159  -1.047  -2.340  1.00  0.00           H  
HETATM   74  H3  UNL     1       7.809  -0.378  -2.438  1.00  0.00           H  
HETATM   75  H4  UNL     1       5.262   1.463   0.015  1.00  0.00           H  
HETATM   76  H5  UNL     1       4.603   0.233  -1.104  1.00  0.00           H  
HETATM   77  H6  UNL     1       3.062  -0.742   2.170  1.00  0.00           H  
HETATM   78  H7  UNL     1       3.003   1.263  -0.087  1.00  0.00           H  
HETATM   79  H8  UNL     1       1.186   1.975   1.546  1.00  0.00           H  
HETATM   80  H9  UNL     1       1.058   0.301   2.113  1.00  0.00           H  
HETATM   81  H10 UNL     1       1.518   1.292  -1.478  1.00  0.00           H  
HETATM   82  H11 UNL     1      -0.211   1.444  -1.835  1.00  0.00           H  
HETATM   83  H12 UNL     1       0.514   2.631  -0.702  1.00  0.00           H  
HETATM   84  H13 UNL     1       0.718  -1.409   0.407  1.00  0.00           H  
HETATM   85  H14 UNL     1       1.086  -0.767  -1.200  1.00  0.00           H  
HETATM   86  H15 UNL     1      -0.975  -2.396  -0.758  1.00  0.00           H  
HETATM   87  H16 UNL     1      -1.006  -1.234  -2.101  1.00  0.00           H  
HETATM   88  H17 UNL     1      -2.489  -2.781  -2.059  1.00  0.00           H  
HETATM   89  H18 UNL     1      -3.902  -3.366  -1.128  1.00  0.00           H  
HETATM   90  H19 UNL     1      -4.171  -2.266  -2.531  1.00  0.00           H  
HETATM   91  H20 UNL     1      -5.801  -2.192  -1.287  1.00  0.00           H  
HETATM   92  H21 UNL     1      -6.028   0.846   2.057  1.00  0.00           H  
HETATM   93  H22 UNL     1      -6.096   1.954   0.681  1.00  0.00           H  
HETATM   94  H23 UNL     1      -6.769   0.329   0.460  1.00  0.00           H  
HETATM   95  H24 UNL     1      -3.909   1.961   2.659  1.00  0.00           H  
HETATM   96  H25 UNL     1      -2.405   2.460   1.869  1.00  0.00           H  
HETATM   97  H26 UNL     1      -3.920   2.954   1.098  1.00  0.00           H  
HETATM   98  H27 UNL     1      12.622  -2.045  -0.006  1.00  0.00           H  
HETATM   99  H28 UNL     1      12.451  -2.498   1.763  1.00  0.00           H  
HETATM  100  H29 UNL     1      13.140  -0.879   1.262  1.00  0.00           H  
HETATM  101  H30 UNL     1      10.688   1.711   1.911  1.00  0.00           H  
HETATM  102  H31 UNL     1      10.200   3.298   1.102  1.00  0.00           H  
HETATM  103  H32 UNL     1      11.149   2.068   0.227  1.00  0.00           H  
HETATM  104  H33 UNL     1       7.665   4.107   0.289  1.00  0.00           H  
HETATM  105  H34 UNL     1       6.618   3.351   1.512  1.00  0.00           H  
HETATM  106  H35 UNL     1       8.329   3.590   1.929  1.00  0.00           H  
HETATM  107  H36 UNL     1       9.640  -2.044  -1.228  1.00  0.00           H  
HETATM  108  H37 UNL     1       8.128  -2.671  -0.515  1.00  0.00           H  
HETATM  109  H38 UNL     1       8.147  -1.880  -2.181  1.00  0.00           H  
HETATM  110  H39 UNL     1       5.705  -0.526  -2.099  1.00  0.00           H  
HETATM  111  H40 UNL     1       6.143  -1.882  -1.032  1.00  0.00           H  
HETATM  112  H41 UNL     1       3.912  -1.174  -0.449  1.00  0.00           H  
HETATM  113  H42 UNL     1       5.073  -0.804   0.889  1.00  0.00           H  
HETATM  114  H43 UNL     1       3.845   0.552   1.919  1.00  0.00           H  
HETATM  115  H44 UNL     1       2.443   1.089   0.876  1.00  0.00           H  
HETATM  116  H45 UNL     1       3.661   2.252   1.427  1.00  0.00           H  
HETATM  117  H46 UNL     1       3.420   2.307  -1.522  1.00  0.00           H  
HETATM  118  H47 UNL     1       4.344   0.976  -2.278  1.00  0.00           H  
HETATM  119  H48 UNL     1       1.629   0.412  -0.860  1.00  0.00           H  
HETATM  120  H49 UNL     1       3.101  -0.486  -3.304  1.00  0.00           H  
HETATM  121  H50 UNL     1      -0.421  -0.232  -1.662  1.00  0.00           H  
HETATM  122  H51 UNL     1       0.399  -1.642  -0.809  1.00  0.00           H  
HETATM  123  H52 UNL     1      -3.079  -3.014  -1.587  1.00  0.00           H  
HETATM  124  H53 UNL     1      -1.675  -0.918   0.040  1.00  0.00           H  
HETATM  125  H54 UNL     1      -4.356  -2.419   0.080  1.00  0.00           H  
HETATM  126  H55 UNL     1      -3.454  -2.129   1.603  1.00  0.00           H  
HETATM  127  H56 UNL     1      -2.909   0.267   2.145  1.00  0.00           H  
HETATM  128  H57 UNL     1      -4.149   1.500   1.656  1.00  0.00           H  
HETATM  129  H58 UNL     1      -2.816   1.079   0.544  1.00  0.00           H  
HETATM  130  H59 UNL     1      -5.266  -0.855  -1.207  1.00  0.00           H  
HETATM  131  H60 UNL     1      -3.882   0.291  -1.249  1.00  0.00           H  
HETATM  132  H61 UNL     1      -5.299   2.045  -0.186  1.00  0.00           H  
HETATM  133  H62 UNL     1      -6.043   1.339  -1.726  1.00  0.00           H  
HETATM  134  H63 UNL     1      -8.325   1.412  -2.247  1.00  0.00           H  
HETATM  135  H64 UNL     1      -9.322   2.584  -1.261  1.00  0.00           H  
HETATM  136  H65 UNL     1      -7.540   2.776  -1.364  1.00  0.00           H  
HETATM  137  H66 UNL     1     -13.044   1.740  -0.516  1.00  0.00           H  
HETATM  138  H67 UNL     1     -12.852   0.938  -2.125  1.00  0.00           H  
HETATM  139  H68 UNL     1     -13.456   0.011  -0.671  1.00  0.00           H  
HETATM  140  H69 UNL     1     -11.198  -0.047   2.045  1.00  0.00           H  
HETATM  141  H70 UNL     1     -10.486  -1.693   2.255  1.00  0.00           H  
HETATM  142  H71 UNL     1     -10.171  -0.341   3.461  1.00  0.00           H  
HETATM  143  H72 UNL     1      -6.599  -1.414   3.403  1.00  0.00           H  
HETATM  144  H73 UNL     1      -8.326  -1.281   3.898  1.00  0.00           H  
HETATM  145  H74 UNL     1      -7.812  -2.535   2.690  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3    3    4
CONECT    4    5   75   76
CONECT    5    6    6    7
CONECT    7    8    8   77
CONECT    8    9   78
CONECT    9   10   79   80
CONECT   10   11   12   24
CONECT   11   81   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   15   23
CONECT   15   16   17
CONECT   16   88   89   90
CONECT   17   18   19   19
CONECT   18   91
CONECT   19   20   21
CONECT   20   92   93   94
CONECT   21   22   23   23
CONECT   22   95   96   97
CONECT   23   24
CONECT   25   26   98   99  100
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   30   36
CONECT   30   31   32
CONECT   31  101  102  103
CONECT   32   33   34   34
CONECT   33  104  105  106
CONECT   34   35   71
CONECT   35   36   36   38
CONECT   36   37
CONECT   37  107  108  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41   42   71
CONECT   41  114  115  116
CONECT   42   43  117  118
CONECT   43   44   44  119
CONECT   44   45  120
CONECT   45   46   46   47
CONECT   47   48  121  122
CONECT   48   49   49   50
CONECT   50   51   51  123
CONECT   51   52  124
CONECT   52   53  125  126
CONECT   53   54   55   70
CONECT   54  127  128  129
CONECT   55   56  130  131
CONECT   56   57  132  133
CONECT   57   58   58   69
CONECT   58   59   60
CONECT   59  134  135  136
CONECT   60   61   65   65
CONECT   61   62
CONECT   62   63   64   64
CONECT   63  137  138  139
CONECT   65   66   67
CONECT   66  140  141  142
CONECT   67   68   69   69
CONECT   68  143  144  145
CONECT   69   70
END
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SMILES for HMDB0302637 (2,2-Dimethylhexanal)

CC(=O)CC(=O)\C=C\CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CC(=O)OC1=C(C)C(C)=C2OC(C)(C\C=C\C(=O)CC(=O)\C=C\CC3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)CCC2=C1C
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INCHI for HMDB0302637 (2,2-Dimethylhexanal)

InChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39;1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H2,1-10H3;6-7,23H,8-11H2,1-5H3/b13-11+,14-12+;7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5E)-7-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetic acidGenerator
Chemical FormulaC59H74O12
Average Molecular Weight975.2117
Monoisotopic Molecular Weight974.518027832
IUPAC Name(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate
Traditional Name(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)CC(=O)\C=C\CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CC(=O)OC1=C(C)C(C)=C2OC(C)(C\C=C\C(=O)CC(=O)\C=C\CC3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)CCC2=C1C
InChI Identifier
InChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39;1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H2,1-10H3;6-7,23H,8-11H2,1-5H3/b13-11+,14-12+;7-6+
InChI KeySTEBXSCCMKRNFN-NZCDHXEHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Alkyl aryl ether
  • 1,3-diketone
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Carboxylic acid ester
  • Ketone
  • Ether
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.24ChemAxon
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area105.2 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity185.26 m³·mol⁻¹ChemAxon
Polarizability72.15 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+311.18232859911
AllCCS[M+H-H2O]+311.40132859911
AllCCS[M+Na]+310.87232859911
AllCCS[M+NH4]+310.94632859911
AllCCS[M-H]-306.64832859911
AllCCS[M+Na-2H]-312.75332859911
AllCCS[M+HCOO]-319.46232859911
DeepCCS[M+H]+308.85130932474
DeepCCS[M-H]-307.12730932474
DeepCCS[M-2H]-341.16130932474
DeepCCS[M+Na]+315.1830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethylhexanal 10V, Positive-QTOFsplash10-004i-0000000009-1f6c8821ace85d07a3b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethylhexanal 20V, Positive-QTOFsplash10-004i-0000000009-1f6c8821ace85d07a3b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethylhexanal 40V, Positive-QTOFsplash10-004i-0000000009-1f6c8821ace85d07a3b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethylhexanal 10V, Negative-QTOFsplash10-00di-0000000009-370628712eb0b0311f212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethylhexanal 20V, Negative-QTOFsplash10-00di-0000000009-370628712eb0b0311f212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Dimethylhexanal 40V, Negative-QTOFsplash10-00di-0000000009-370628712eb0b0311f212016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB005522
KNApSAcK IDNot Available
Chemspider ID8073531
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9897871
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available