NP-MRD: Showing NP-Card for (3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al (NP0007125)

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Record Information

Version

2.0

Created at

2020-12-09 04:00:24 UTC

Updated at

2021-07-15 16:56:44 UTC

NP-MRD ID

NP0007125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al

Provided By

NPAtlas

Description

(3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al is found in Cystofilobasidium infirmominiatum. Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohex-1-en-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119093D          

 86 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    5.7172    0.9078   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294    0.3604   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2899    1.7115   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366    2.3896   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0438    1.8885   -4.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    1.4224   -4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    3.1141   -5.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    2.7124   -3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    2.3179   -6.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    2.0087   -6.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606    1.9867   -9.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850    1.9222   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    1.4603   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.4306   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -2.0892   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -1.1937   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -0.6001   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -1.4082   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    0.3279   -3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079   -1.9160   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5104   -0.9112   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2923    1.0823   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7471    0.0891   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  3 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38  2  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
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 25 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
M  END


  Mrv1652307012119093D          

 86 86  0  0  0  0            999 V2000
   -9.2449   -0.8673    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1692   -0.3975   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983   -0.4813   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3965   -1.1572    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567   -0.9513    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -1.5511    2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -2.4464    3.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -1.2745    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -1.7863    3.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -1.3606    3.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -1.7394    4.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -2.6160    5.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -1.1818    4.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -1.4121    4.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -0.9824    4.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.5401    4.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    0.2538    3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    0.4690    2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    0.6236    3.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709    1.1289    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3629    1.5845    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    1.7778   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    1.3893   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    1.7981   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395    1.9769   -2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515    2.0353   -3.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836    2.1815   -4.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    2.3146   -4.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442    2.1242   -6.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234    2.0681   -6.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    2.0154   -8.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113    2.0080   -8.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -0.2379   -1.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5942    1.2395   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562   -1.0459   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6518   -0.5848   -3.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0777   -0.9737   -2.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6853    0.1641   -2.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9475   -1.9438    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641   -0.2711    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2572   -0.8709   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852   -1.7210    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -0.2365    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -3.3095    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   -2.9777    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -1.9446    4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.5252    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -2.4120    4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -0.6154    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -3.6692    5.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0106   -0.5814    3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.2695    5.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -0.9844    6.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -0.7591    5.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -0.3083    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.8140    3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.4434    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    0.5831    3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.0961    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561    1.8765    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317    2.0429   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    0.9078   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294    0.3604   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2899    1.7115   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366    2.3896   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0438    1.8885   -4.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    1.4224   -4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    3.1141   -5.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    2.7124   -3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    2.3179   -6.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    2.0087   -6.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606    1.9867   -9.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850    1.9222   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    1.4603   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.4306   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -2.0892   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -1.1937   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -0.6001   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -1.4082   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    0.3279   -3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079   -1.9160   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5104   -0.9112   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2923    1.0823   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7471    0.0891   -2.1668 H   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  2  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
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  5 43  1  0  0  0  0
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  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
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 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
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 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
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 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 28 69  1  0  0  0  0
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 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
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 35 78  1  0  0  0  0
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 35 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9-,18-11+,19-13+,21-12+,24-15+,27-26+,30-16+,31-17+,32-20+,33-22+,34-23+

> <INCHI_KEY>
BHSZYKGHISLXHM-NXQDGPRDSA-N

> <FORMULA>
C37H48O

> <MOLECULAR_WEIGHT>
508.79

> <EXACT_MASS>
508.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
68.23865049301557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohex-1-en-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

> <ALOGPS_LOGP>
8.90

> <JCHEM_LOGP>
9.276344987

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303414755668274

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
181.94160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohex-1-en-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 86  0  0  0  0  0  0  0  0999 V2000
   -9.2449   -0.8673    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1692   -0.3975   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983   -0.4813   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4223   -1.7863    3.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -1.3606    3.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -1.7394    4.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -2.6160    5.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -1.1818    4.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -1.4121    4.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -0.9824    4.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.5401    4.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    0.2538    3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1002    0.6236    3.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709    1.1289    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3629    1.5845    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    1.7778   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    1.3893   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5113    2.0080   -8.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -0.2379   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    1.2395   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562   -1.0459   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6518   -0.5848   -3.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0777   -0.9737   -2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6853    0.1641   -2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9475   -1.9438    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641   -0.2711    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2572   -0.8709   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852   -1.7210    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -0.2365    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -3.3095    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   -2.9777    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -1.9446    4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.5252    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -2.4120    4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -0.6154    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -3.6692    5.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -2.4204    6.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -2.6157    6.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -0.5814    3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.2695    5.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -0.9844    6.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -0.7591    5.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -0.3083    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.8140    3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.4434    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    0.5831    3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.0961    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561    1.8765    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317    2.0429   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    0.9078   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294    0.3604   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2899    1.7115   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366    2.3896   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0438    1.8885   -4.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    1.4224   -4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    3.1141   -5.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    2.7124   -3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    2.3179   -6.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    2.0087   -6.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606    1.9867   -9.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850    1.9222   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    1.4603   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.4306   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -2.0892   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -1.1937   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -0.6001   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -1.4082   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    0.3279   -3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079   -1.9160   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5104   -0.9112   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2923    1.0823   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7471    0.0891   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  3 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38  2  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
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 15 55  1  0
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 19 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.245  -0.867   0.161  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.169  -0.398  -0.741  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.898  -0.481  -0.550  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.396  -1.157   0.777  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.157  -0.951   1.051  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.519  -1.551   2.243  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.253  -2.446   3.112  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.299  -1.274   2.462  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.422  -1.786   3.559  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.184  -1.361   3.534  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.160  -1.739   4.477  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.316  -2.616   5.598  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.033  -1.182   4.152  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.203  -1.412   4.889  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.346  -0.982   4.707  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.620  -0.540   4.558  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.821   0.254   3.409  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.490   0.469   2.676  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.100   0.624   3.129  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.271   1.129   1.832  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.363   1.585   1.188  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.216   1.778  -0.297  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.743   1.389  -0.620  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.234   1.798  -1.205  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.739   1.977  -2.484  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.052   2.035  -3.808  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.984   2.182  -4.628  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.607   2.315  -4.307  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.244   2.124  -6.138  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.223   2.068  -6.935  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.295   2.015  -8.405  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.511   2.008  -8.880  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.977  -0.238  -1.643  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.594   1.240  -1.769  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.756  -1.046  -1.753  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.652  -0.585  -3.042  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.078  -0.974  -2.970  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.685   0.164  -2.050  0.00  0.00           C+0
HETATM   39  H   UNK     0      -8.947  -1.944   0.383  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.164  -0.271   1.102  0.00  0.00           H+0
HETATM   41  H   UNK     0     -10.257  -0.871  -0.326  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.085  -1.721   1.289  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.583  -0.237   0.462  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.593  -3.309   3.486  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.073  -2.978   2.549  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.591  -1.945   4.033  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.865  -0.525   1.747  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.813  -2.412   4.322  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.035  -0.615   2.750  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.363  -3.669   5.168  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.309  -2.420   6.130  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.471  -2.616   6.335  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.011  -0.581   3.253  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.145  -2.269   5.635  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.397  -0.984   6.142  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.469  -0.759   5.154  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.246  -0.308   1.996  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.743   0.814   3.402  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.675   1.443   2.070  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.039   0.583   3.636  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.239   1.096   1.381  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.356   1.877   1.439  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.032   2.043  -0.378  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.717   0.908  -1.627  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.629   0.360  -0.033  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.290   1.712  -1.330  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.637   2.390  -2.238  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.044   1.889  -4.196  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.955   1.422  -4.504  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.082   3.114  -5.028  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.273   2.712  -3.337  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.227   2.318  -6.440  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.214   2.009  -6.487  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.561   1.987  -9.075  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.385   1.922  -1.331  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.606   1.460  -2.862  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.613   1.431  -1.343  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.022  -2.089  -2.200  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.056  -1.194  -0.969  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.117  -0.600  -2.638  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.061  -1.408  -3.530  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.489   0.328  -3.644  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.208  -1.916  -2.489  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.510  -0.911  -3.979  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.292   1.082  -2.394  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.747   0.089  -2.167  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   44   45   46                                             
CONECT    8    6    9   47                                                  
CONECT    9    8   10   48                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   50   51   52                                             
CONECT   13   11   14   53                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   16   55                                                  
CONECT   16   15   17   56                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   57   58   59                                             
CONECT   19   17   20   60                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   63   64   65                                             
CONECT   24   22   25   66                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   27   68                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   69   70   71                                             
CONECT   29   27   30   72                                                  
CONECT   30   29   31   73                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31                                                            
CONECT   33    3   34   35   36                                             
CONECT   34   33   75   76   77                                             
CONECT   35   33   78   79   80                                             
CONECT   36   33   37   81   82                                             
CONECT   37   36   38   83   84                                             
CONECT   38   37    2   85   86                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  172    0
END

RDKit          3D

86 86  0  0  0  0  0  0  0  0999 V2000
   -9.2449   -0.8673    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3'e)-3',4'-Didehydro-2'-apo-b,psi-caroten-2'-al	Generator
(3'e)-3',4'-Didehydro-2'-apo-β,psi-caroten-2'-al	Generator

Chemical Formula

C₃₇H₄₈O

Average Mass

508.7900 Da

Monoisotopic Mass

508.37052 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohex-1-en-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohex-1-en-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9+,18-11+,19-13+,21-12+,24-15+,27-26+,30-16+,31-17+,32-20+,33-22+,34-23+

InChI Key

BHSZYKGHISLXHM-NXQDGPRDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cystofilobasidium infirmominiatum	NPAtlas	17597170

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	8.9	ALOGPS
logP	9.28	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181.94 m³·mol⁻¹	ChemAxon
Polarizability	68.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002458

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59700419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583779

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al (NP0007125)

MOL for NP0007125 ((3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al)

3D MOL for NP0007125 ((3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al)

3D SDF for NP0007125 ((3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al)

3D-SDF for NP0007125 ((3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al)

PDB for NP0007125 ((3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al)

3D PDB for NP0007125 ((3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al)

SMILES for NP0007125 ((3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al)

INCHI for NP0007125 ((3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al)

Structure for NP0007125 ((3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al)

3D Structure for NP0007125 ((3'E)-3',4'-didehydro-2'-apo-β,ψ-caroten-2'-al)