NP-MRD: Showing NP-Card for (1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol (NP0248624)

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Record Information

Version

2.0

Created at

2022-09-07 10:56:30 UTC

Updated at

2022-09-07 10:56:30 UTC

NP-MRD ID

NP0248624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

Description

Cucurbitaxanthin b belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, cucurbitaxanthin b is considered to be an isoprenoid. (1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol is found in Capsicum annuum and Cucurbita maxima. Based on a literature review very few articles have been published on Cucurbitaxanthin b.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309072212562D          

 44 47  0  0  1  0            999 V2000
    6.0826    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    9.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   10.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   10.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   10.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   11.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   12.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   12.9882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6865   12.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   13.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3845   14.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   14.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   14.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7490   15.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490   13.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   12.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   12.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653   12.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    7.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6202    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
   -2.8050    0.0347   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -0.9508   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.2650   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624   -0.7429   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -1.0051   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6248   -0.3933   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3187    0.4848   -1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9515   -0.5175   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982    0.0627   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3440   -0.0973   -0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2254   -0.7298   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0112   -1.1309   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0861   -2.4786    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -0.8735   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -1.1474    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -0.5095   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094   -0.4064    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -1.6885    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772   -0.2964    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784    0.9054    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2455    1.2879    0.4293 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3088    2.3917    1.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6940    2.6236    1.2822 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1368    0.3528    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5882   -0.0614    2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  6
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 36 86  1  1
 37 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  0
M  END

  Mrv1652309072212562D          

 44 47  0  0  1  0            999 V2000
    6.0826    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    9.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   10.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   10.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   10.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   11.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   12.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   12.9882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6865   12.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   13.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3845   14.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   14.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   14.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7490   15.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490   13.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   12.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   12.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653   12.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    7.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6202    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0248624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40-/m0/s1

> <INCHI_KEY>
WBXYNQBROQPCES-UVAHLJQVSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.26559917927526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

> <JCHEM_LOGP>
7.257461110666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.155475980277217

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.692463330746836

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
192.32700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      11.354  15.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.020  15.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.020  17.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.354  18.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.354  19.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.688  20.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.021  19.625   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.688  21.935   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.021  22.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.021  24.245   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.481  24.245   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.251  25.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.918  26.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.021  26.912   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.561  26.912   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.331  28.246   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.331  25.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.561  24.245   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.867  23.429   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.615  22.706   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.687  15.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.687  13.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.353  12.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.353  11.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.019  10.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.686  11.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.019   8.845   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.686   8.075   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.686   6.535   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.352   5.765   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.018   6.535   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.352   4.225   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.018   3.455   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.018   1.915   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.403   0.375   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.018  -1.165   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.685  -0.395   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.685   1.145   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.854   1.198   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.131   2.451   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.352  -0.395   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.352   1.145   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.891   1.198   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.168   2.451   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   18                                             
CONECT   11   10   12                                                       
CONECT   12   11   10   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   34   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42                                                       
CONECT   42   41   34   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₄

Average Mass

600.8840 Da

Monoisotopic Mass

600.41786 Da

IUPAC Name

(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40-/m0/s1

InChI Key

WBXYNQBROQPCES-UVAHLJQVSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Capsicum annuum	LOTUS Database	35616633
Cucurbita maxima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Oxepane
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070065 )

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	7.26	ChemAxon
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.33 m³·mol⁻¹	ChemAxon
Polarizability	74.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00022954

Chemspider ID

59700098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15298694

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol (NP0248624)

MOL for NP0248624 ((1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

3D MOL for NP0248624 ((1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

3D SDF for NP0248624 ((1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

3D-SDF for NP0248624 ((1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

PDB for NP0248624 ((1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

3D PDB for NP0248624 ((1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

SMILES for NP0248624 ((1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

INCHI for NP0248624 ((1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

Structure for NP0248624 ((1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)

3D Structure for NP0248624 ((1r,2r,4s)-1-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol)