Np mrd loader

Showing NP-Card for (2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside (NP0007990)

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Record Information
Version2.0
Created at2020-12-09 05:36:13 UTC
Updated at2021-07-15 16:59:07 UTC
NP-MRD IDNP0007990
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside
Provided ByNPAtlasNPAtlas Logo
Description(2S,3S,4R,5S,6S)-2-{[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy}-6-methyloxane-3,4,5-triol 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. (2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside is found in Thermosynechococcus and Thermosynechococcus elongatus. (2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside was first documented in 2008 (PMID: 18794175). Based on a literature review very few articles have been published on (2S,3S,4R,5S,6S)-2-{[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy}-6-methyloxane-3,4,5-triol (PMID: 19669835).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007990 ((2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside)


  Mrv1652307012119533D          

120121  0  0  0  0            999 V2000
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  -13.1254   -1.3815    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2317    3.0969   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0007990 ((2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside)

     RDKit          3D

120121  0  0  0  0  0  0  0  0999 V2000
  -12.1378   -2.4527    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1254   -1.3815    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6909   -0.1179    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2548    0.0137    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5877    1.1404    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1288    1.0017    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011   -0.2606    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4713    2.1375   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593    2.0693   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3511    1.3630   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    3.6509   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    3.1269   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    3.6784   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    2.7305   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.0142   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    3.5804   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1951   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -0.1685   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.1834   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5845    2.2449    0.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.8072    2.0004    2.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0270    1.8484    0.4497 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0693    1.5341    1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344    0.6211   -0.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4711    0.9861   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707   -3.3590    0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9326   -4.3688    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7221    0.8411    0.0927 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2180    1.9037   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4137    1.5494    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6976    0.0287   -0.8080 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007990 ((2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside)


  Mrv1652307012119533D          

120121  0  0  0  0            999 V2000
  -12.1378   -2.4527    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1254   -1.3815    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6909   -0.1179    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2548    0.0137    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5877    1.1404    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1288    1.0017    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011   -0.2606    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4713    2.1375   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593    2.0693   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317    3.0969   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409    2.7407   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    1.3630   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    3.6509   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    3.1269   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    3.6784   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    2.7305   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.0142   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    3.5804   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1951   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -0.1685   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.1834   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -2.2703   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -2.9413   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -3.5932   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -3.4062   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -3.8320   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996   -2.8654    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.4447    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -3.1892    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453   -2.1714    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985   -2.1297    0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0042   -1.1200   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3872    0.0440    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3116    0.9702    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5845    2.2449    0.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4317    2.8045    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8575    2.4627    1.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8072    2.0004    2.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0270    1.8484    0.4497 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0693    1.5341    1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344    0.6211   -0.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4711    0.9861   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707   -3.3590    0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.7975   -3.0334    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326   -4.3688    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7221    0.8411    0.0927 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2180    1.9037   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4137    1.5494    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6976    0.0287   -0.8080 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8928   -0.4217   -1.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3755   -1.0882   -0.1407 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.6040   -0.6497    0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5537   -1.5958    1.0461 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4406   -2.1582    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5003   -2.6056    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6667   -3.3735    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6386   -0.8744    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0702    2.0517    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2389   -0.8761   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4073   -0.0711    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9219   -0.8566    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9692    3.0896   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5555    1.0692   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873    4.0816   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679    0.7354    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    1.5359    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.8594   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    4.6730   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    1.9861   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    4.7016   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    1.6596   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    3.2651   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    4.2079   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    3.3106    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    1.3604   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -0.3309   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.5658   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -2.3419    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -3.9549   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -2.5929   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -4.5716   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -2.1776   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611   -4.8342   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -1.3321    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215   -0.8800    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -0.9608   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463   -4.1672    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6780   -1.1410    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8365   -1.6760    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3889   -0.0842    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674    2.9237   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    2.9413    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050    2.0993    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576    3.8437    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0085    3.5543    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3789    2.6723    3.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4554    2.6261   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8553    2.1404    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3492    0.8926   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2856   -4.9709   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5038   -3.7608   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8012   -3.3383   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830   -2.2763    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3767   -2.5751   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2663   -3.9283    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7155   -3.9730    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0460    1.9958   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3792    1.5197   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1003    2.8790   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4826    1.2944    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2194    2.6453    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9952    1.1670    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.7730   -2.6685    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54120  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007990

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H66O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)29-38(47)43(51)45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-42(50)41(49)40(48)36(7)53-44/h12-28,36,38-44,47-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17?,31-18+,32-21+,33-23+,34-24+/t36-,38+,39-,40+,41+,42-,43-,44-/m0/s1

> <INCHI_KEY>
ZMWZXRUZZKSPPM-LZKPMYRZSA-N

> <FORMULA>
C46H66O8

> <MOLECULAR_WEIGHT>
747.026

> <EXACT_MASS>
746.475769085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
93.19841680739519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-2-{[(3S,4E,6E,8E,12E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
6.151863099333331

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.083652529508015

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200137760605504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1236522963026223

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
231.7657000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6S)-2-{[(3S,4E,6E,8E,12E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007990 ((2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside)

     RDKit          3D

120121  0  0  0  0  0  0  0  0999 V2000
  -12.1378   -2.4527    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1254   -1.3815    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6909   -0.1179    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2548    0.0137    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5877    1.1404    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1288    1.0017    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011   -0.2606    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4713    2.1375   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593    2.0693   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317    3.0969   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409    2.7407   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    1.3630   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    3.6509   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    3.1269   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    3.6784   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    2.7305   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.0142   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    3.5804   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1951   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -0.1685   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.1834   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -2.2703   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -2.9413   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -3.5932   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -3.4062   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -3.8320   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996   -2.8654    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.4447    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -3.1892    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453   -2.1714    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985   -2.1297    0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0042   -1.1200   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3872    0.0440    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3116    0.9702    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5845    2.2449    0.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4317    2.8045    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8575    2.4627    1.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8072    2.0004    2.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0270    1.8484    0.4497 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0693    1.5341    1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344    0.6211   -0.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4711    0.9861   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9326   -4.3688    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007990 ((2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside)

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     -12.138  -2.453   1.091  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.125  -1.381   0.847  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.691  -0.118   0.483  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.255   0.014   0.393  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.588   1.140   0.151  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.129   1.002   0.089  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.401  -0.261   0.331  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.471   2.138  -0.153  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.059   2.069  -0.242  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.232   3.097  -0.423  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.841   2.741  -0.475  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.351   1.363  -0.134  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.858   3.651  -0.693  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.542   3.127  -0.720  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.399   3.678  -0.846  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.224   2.731  -0.829  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.681   2.014  -0.816  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.711   3.580  -0.800  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.750   1.195  -0.805  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.460  -0.169  -0.639  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.400  -1.183  -0.579  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.845  -2.270  -0.490  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.131  -2.941  -0.355  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.371  -3.593  -0.383  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.673  -3.406  -0.224  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.973  -3.832  -0.041  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.900  -2.865   0.136  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.443  -1.445   0.143  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.326  -3.189   0.251  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.145  -2.171   0.384  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.598  -2.130   0.520  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.004  -1.120  -0.395  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.387   0.044   0.248  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.312   0.970   0.016  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.585   2.245   0.374  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.432   2.805   1.198  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.857   2.463   1.161  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.807   2.000   2.462  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.027   1.848   0.450  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.069   1.534   1.303  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.634   0.621  -0.319  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.471   0.986  -1.681  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.371  -3.359   0.378  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.482  -3.872  -1.039  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.797  -3.033   0.850  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.933  -4.369   1.259  0.00  0.00           O+0
HETATM   47  C   UNK     0     -13.722   0.841   0.093  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.218   1.904  -0.904  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.414   1.549   1.196  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.698   0.029  -0.808  0.00  0.00           C+0
HETATM   51  O   UNK     0     -13.893  -0.422  -1.842  0.00  0.00           O+0
HETATM   52  C   UNK     0     -15.376  -1.088  -0.141  0.00  0.00           C+0
HETATM   53  O   UNK     0     -16.604  -0.650   0.372  0.00  0.00           O+0
HETATM   54  C   UNK     0     -14.554  -1.596   1.046  0.00  0.00           C+0
HETATM   55  H   UNK     0     -11.441  -2.158   1.902  0.00  0.00           H+0
HETATM   56  H   UNK     0     -11.500  -2.606   0.167  0.00  0.00           H+0
HETATM   57  H   UNK     0     -12.667  -3.373   1.373  0.00  0.00           H+0
HETATM   58  H   UNK     0     -10.639  -0.874   0.538  0.00  0.00           H+0
HETATM   59  H   UNK     0     -11.070   2.052   0.063  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.239  -0.876  -0.568  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.407  -0.071   0.799  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.922  -0.857   1.162  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.969   3.090  -0.270  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.556   1.069  -0.259  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.587   4.082  -0.520  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.068   0.735   0.438  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.543   1.536   0.651  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.905   0.859  -0.965  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.133   4.673  -0.807  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.461   1.986  -0.625  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.284   4.702  -0.947  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.944   1.660  -1.425  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.307   3.265  -1.604  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.910   4.208  -0.766  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.079   3.311   0.201  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.790   1.360  -0.901  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.362  -0.331  -0.558  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.570  -0.566  -0.675  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.914  -2.342   0.468  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.385  -3.955  -0.280  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.870  -2.593  -1.331  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.147  -4.572  -0.374  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.730  -2.178  -0.459  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.361  -4.834  -0.029  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.465  -1.332   0.716  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.122  -0.880   0.834  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.469  -0.961  -0.811  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.746  -4.167   0.257  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.678  -1.141   0.367  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.836  -1.676   1.548  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.389  -0.084   1.317  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.667   2.924  -0.514  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.578   2.941   0.508  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.105   2.099   1.993  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.658   3.844   1.577  0.00  0.00           H+0
HETATM   96  H   UNK     0      12.008   3.554   1.176  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.379   2.672   3.071  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.455   2.626  -0.253  0.00  0.00           H+0
HETATM   99  H   UNK     0      14.855   2.140   1.252  0.00  0.00           H+0
HETATM  100  H   UNK     0      13.451  -0.139  -0.345  0.00  0.00           H+0
HETATM  101  H   UNK     0      13.349   0.893  -2.122  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.286  -4.971  -1.001  0.00  0.00           H+0
HETATM  103  H   UNK     0      12.504  -3.761  -1.405  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.801  -3.338  -1.723  0.00  0.00           H+0
HETATM  105  H   UNK     0      12.683  -2.276   1.654  0.00  0.00           H+0
HETATM  106  H   UNK     0      13.377  -2.575  -0.014  0.00  0.00           H+0
HETATM  107  H   UNK     0      13.266  -3.928   1.275  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.716  -3.973   2.135  0.00  0.00           H+0
HETATM  109  H   UNK     0     -14.046   1.996  -1.707  0.00  0.00           H+0
HETATM  110  H   UNK     0     -12.379   1.520  -1.491  0.00  0.00           H+0
HETATM  111  H   UNK     0     -13.100   2.879  -0.449  0.00  0.00           H+0
HETATM  112  H   UNK     0     -15.483   1.294   1.188  0.00  0.00           H+0
HETATM  113  H   UNK     0     -14.219   2.645   1.175  0.00  0.00           H+0
HETATM  114  H   UNK     0     -13.995   1.167   2.170  0.00  0.00           H+0
HETATM  115  H   UNK     0     -15.373   0.797  -1.257  0.00  0.00           H+0
HETATM  116  H   UNK     0     -13.058  -0.823  -1.463  0.00  0.00           H+0
HETATM  117  H   UNK     0     -15.579  -1.931  -0.853  0.00  0.00           H+0
HETATM  118  H   UNK     0     -16.767  -1.106   1.245  0.00  0.00           H+0
HETATM  119  H   UNK     0     -14.773  -2.668   1.119  0.00  0.00           H+0
HETATM  120  H   UNK     0     -14.958  -1.124   1.999  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   54                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   58                                                  
CONECT    5    4    6   59                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   60   61   62                                             
CONECT    8    6    9   63                                                  
CONECT    9    8   10   64                                                  
CONECT   10    9   11   65                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   66   67   68                                             
CONECT   13   11   14   69                                                  
CONECT   14   13   15   70                                                  
CONECT   15   14   16   71                                                  
CONECT   16   15   17   72                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   73   74   75                                             
CONECT   19   17   20   76                                                  
CONECT   20   19   21   77                                                  
CONECT   21   20   22   78                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   79   80   81                                             
CONECT   24   22   25   82                                                  
CONECT   25   24   26   83                                                  
CONECT   26   25   27   84                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   85   86   87                                             
CONECT   29   27   30   88                                                  
CONECT   30   29   31   89                                                  
CONECT   31   30   32   43   90                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   41   91                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37   92                                             
CONECT   36   35   93   94   95                                             
CONECT   37   35   38   39   96                                             
CONECT   38   37   97                                                       
CONECT   39   37   40   41   98                                             
CONECT   40   39   99                                                       
CONECT   41   39   42   33  100                                             
CONECT   42   41  101                                                       
CONECT   43   31   44   45   46                                             
CONECT   44   43  102  103  104                                             
CONECT   45   43  105  106  107                                             
CONECT   46   43  108                                                       
CONECT   47    3   48   49   50                                             
CONECT   48   47  109  110  111                                             
CONECT   49   47  112  113  114                                             
CONECT   50   47   51   52  115                                             
CONECT   51   50  116                                                       
CONECT   52   50   53   54  117                                             
CONECT   53   52  118                                                       
CONECT   54   52    2  119  120                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   33                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  242    0
END
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3D PDB for NP0007990 ((2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside)

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SMILES for NP0007990 ((2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside)
[H]O[C@]1([H])C([H])([H])C(=C(\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])\C(\[H])=C(\C(\[H])=C(/[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(O[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])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])[H]
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INCHI for NP0007990 ((2R,3R,2'S)-2-Hydroxymyxol 2'-fucoside)
InChI=1S/C46H66O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)29-38(47)43(51)45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-42(50)41(49)40(48)36(7)53-44/h12-28,36,38-44,47-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17?,31-18+,32-21+,33-23+,34-24+/t36-,38+,39-,40+,41+,42-,43-,44-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC46H66O8
Average Mass747.0260 Da
Monoisotopic Mass746.47577 Da
IUPAC Name(2S,3S,4R,5S,6S)-2-{[(3S,4E,6E,8E,12E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name(2S,3S,4R,5S,6S)-2-{[(3S,4E,6E,8E,12E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy}-6-methyloxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C46H66O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)29-38(47)43(51)45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-42(50)41(49)40(48)36(7)53-44/h12-28,36,38-44,47-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38+,39-,40+,41+,42-,43-,44-/m0/s1
InChI KeyZMWZXRUZZKSPPM-LZKPMYRZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
ThermosynechococcusNPAtlas
Thermosynechococcus vestitusLOTUS Database
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTetraterpenoids  
Direct ParentXanthophylls  
Alternative Parents
Substituents
  • Xanthophyll
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Fatty acyl
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.5ALOGPS
logP6.15ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity231.77 m³·mol⁻¹ChemAxon
Polarizability93.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA017443  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59699996  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102521824  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Iwai M, Maoka T, Ikeuchi M, Takaichi S: 2,2'-beta-hydroxylase (CrtG) is involved in carotenogenesis of both nostoxanthin and 2-hydroxymyxol 2'-fucoside in Thermosynechococcus elongatus strain BP-1. Plant Cell Physiol. 2008 Nov;49(11):1678-87. doi: 10.1093/pcp/pcn142. Epub 2008 Sep 15. [PubMed:18794175  ] 
  2. Takaichi S, Maoka T, Mochimaru M: Unique carotenoids in the terrestrial cyanobacterium Nostoc commune NIES-24: 2-hydroxymyxol 2'-fucoside, nostoxanthin and canthaxanthin. Curr Microbiol. 2009 Oct;59(4):413-9. doi: 10.1007/s00284-009-9453-4. Epub 2009 Aug 11. [PubMed:19669835  ]