NP-MRD: Showing NP-Card for Ketodeoxymyxol glucoside (NP0008027)

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Record Information

Version

2.0

Created at

2020-12-09 05:38:43 UTC

Updated at

2021-07-15 16:59:13 UTC

NP-MRD ID

NP0008027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ketodeoxymyxol glucoside

Provided By

NPAtlas

Description

Ketodeoxymyxol glucoside 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. Ketodeoxymyxol glucoside is found in Gordonia terrae and Mycobacterium phlei str. Vera. Based on a literature review very few articles have been published on Ketodeoxymyxol glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

118119  0  0  0  0            999 V2000
   16.7182   -0.2722    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0523    1.0470    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    1.1216    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0122   -0.1351    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -0.2517    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0550   -1.5488    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8318   -2.7866    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674   -1.4701   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -2.6253   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187   -2.4605   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788   -3.5098   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916   -4.8853   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -3.2115   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -4.1056   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.5671   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -4.2160   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -3.4998   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168   -2.1043   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -4.0484   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -3.3026   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -3.5615   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -2.6304   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -1.3665   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081   -2.8009   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583   -1.8772   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7059   -1.8960   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4150   -0.8415   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6399    0.2868    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8442   -0.7513   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5700    0.2548   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0252    0.4453   -0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3456    0.6182   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4865    1.7247    0.3041 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3400    1.6054    1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7059    2.8683   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8328    1.8639    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4538    2.9762    0.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5852    2.7405    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6138    2.1295    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.4998    0.6263    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.5243    0.1095    1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8798    2.7049   -0.8155 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.2468    2.9107   -1.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1956    4.0288   -0.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.3281    4.4685   -2.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7397    3.8790   -0.7123 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2223    5.1633   -0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9820    2.3799    0.9646 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3264    2.5892   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8999    2.3026    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7938    3.6141    1.3064 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2008    3.5291    0.8312 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7940    2.2684    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8574    2.2283    2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8098   -0.1744    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6173   -0.6619    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2550   -0.9850    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054   -1.0382    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299    0.6419    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -2.8098    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2258   -3.6850    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1953   -2.9700   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2541   -0.4978    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3607   -3.5866   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689   -1.4298   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -5.6313   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094   -4.9707   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0800   -5.1474   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -2.1409   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -5.1217   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -2.4941   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -5.2418   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -1.5079   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -2.0829    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.5082   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -5.0222   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.2837   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -4.5044   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -0.6150   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.5542    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282   -0.8816   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -3.6970   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138   -0.9830   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2681   -2.7234   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2187    1.1704    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    0.6160   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984   -0.0995    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3611   -1.5384   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0378    1.0226    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5788   -0.3902    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4981    0.6862   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6306    0.5377    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3122    1.7123    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0678    2.2417    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9557    3.0408   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9833    3.8496    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6104    2.8137   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7855    3.6392    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5549    2.3287    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3779    0.2127   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6184    0.2686   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6069   -0.0390    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5638    1.9897   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7962    2.8702   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4771    4.8576   -2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2497    3.4873   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4782    1.7464   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7826    3.5134   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2715    2.8319   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1773    3.0235    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8375    1.3242    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9201    2.6037    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7383    3.7759    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2842    4.4654    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2223    3.4617   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7565    4.4235    1.1991 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
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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M  END

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
   16.7182   -0.2722    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0523    1.0470    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    1.1216    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0122   -0.1351    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -0.2517    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0550   -1.5488    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8318   -2.7866    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674   -1.4701   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -2.6253   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187   -2.4605   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788   -3.5098   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916   -4.8853   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -3.2115   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -4.1056   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.5671   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -4.2160   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -3.4998   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168   -2.1043   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -4.0484   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119533D          

118119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0008027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[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])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C2=C(C(=O)C([H])([H])C([H])([H])C2(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([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H64O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-37-36(6)38(48)28-29-45(37,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(49)46(9,10)54-44-43(52)42(51)41(50)39(30-47)53-44/h11-27,39-44,47,49-52H,28-30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t39-,40+,41-,42+,43-,44+/m1/s1

> <INCHI_KEY>
WIIAAEMYMGPGLU-PKCXJYPGSA-N

> <FORMULA>
C46H64O8

> <MOLECULAR_WEIGHT>
745.01

> <EXACT_MASS>
744.460119021

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
89.88427294043203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.74338444533333

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.075728743019937

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193329482534704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083684200077

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
231.1256000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
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   16.0523    1.0470    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    1.1216    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0122   -0.1351    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -0.2517    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0550   -1.5488    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8318   -2.7866    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674   -1.4701   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -2.6253   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187   -2.4605   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788   -3.5098   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916   -4.8853   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -3.2115   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -4.1056   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.5671   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -4.2160   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -3.4998   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4081   -2.8009   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583   -1.8772   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0252    0.4453   -0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -11.3400    1.6054    1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7059    2.8683   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8328    1.8639    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4538    2.9762    0.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5852    2.7405    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6138    2.1295    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.4998    0.6263    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5243    0.1095    1.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8798    2.7049   -0.8155 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.2468    2.9107   -1.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1956    4.0288   -0.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.3281    4.4685   -2.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7397    3.8790   -0.7123 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2223    5.1633   -0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9820    2.3799    0.9646 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3264    2.5892   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8999    2.3026    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7938    3.6141    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2008    3.5291    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7940    2.2684    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8574    2.2283    2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8098   -0.1744    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6173   -0.6619    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2550   -0.9850    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      16.718  -0.272   1.025  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.052   1.047   1.105  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.738   1.122   0.910  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.012  -0.135   0.619  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.725  -0.252   0.412  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.055  -1.549   0.121  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.832  -2.787   0.053  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.767  -1.470  -0.032  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.924  -2.625  -0.330  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.619  -2.461  -0.420  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.679  -3.510  -0.717  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.092  -4.885  -0.999  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.400  -3.212  -0.738  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.289  -4.106  -1.017  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.067  -3.567  -0.928  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.806  -4.216  -1.157  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.700  -3.500  -0.969  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.917  -2.104  -0.533  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.364  -4.048  -1.239  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.664  -3.303  -1.013  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.076  -3.562  -1.186  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.975  -2.630  -0.867  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.376  -1.367  -0.338  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.408  -2.801  -1.052  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.258  -1.877  -0.705  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.706  -1.896  -0.832  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.415  -0.842  -0.416  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.640   0.287   0.167  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.844  -0.751  -0.623  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.570   0.255  -0.211  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.025   0.445  -0.378  0.00  0.00           C+0
HETATM   32  O   UNK     0     -11.346   0.618  -1.733  0.00  0.00           O+0
HETATM   33  C   UNK     0     -11.486   1.725   0.304  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.340   1.605   1.805  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.706   2.868  -0.264  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.833   1.864   0.010  0.00  0.00           O+0
HETATM   37  C   UNK     0     -13.454   2.976   0.503  0.00  0.00           C+0
HETATM   38  O   UNK     0     -14.585   2.740   1.243  0.00  0.00           O+0
HETATM   39  C   UNK     0     -15.614   2.130   0.551  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.500   0.626   0.523  0.00  0.00           C+0
HETATM   41  O   UNK     0     -15.524   0.110   1.807  0.00  0.00           O+0
HETATM   42  C   UNK     0     -15.880   2.705  -0.816  0.00  0.00           C+0
HETATM   43  O   UNK     0     -17.247   2.911  -1.064  0.00  0.00           O+0
HETATM   44  C   UNK     0     -15.196   4.029  -0.983  0.00  0.00           C+0
HETATM   45  O   UNK     0     -15.328   4.468  -2.305  0.00  0.00           O+0
HETATM   46  C   UNK     0     -13.740   3.879  -0.712  0.00  0.00           C+0
HETATM   47  O   UNK     0     -13.222   5.163  -0.543  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.982   2.380   0.965  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.326   2.589  -0.405  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.900   2.303   2.011  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.794   3.614   1.306  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.201   3.529   0.831  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.794   2.268   1.375  0.00  0.00           C+0
HETATM   54  O   UNK     0      17.857   2.228   2.027  0.00  0.00           O+0
HETATM   55  H   UNK     0      17.810  -0.174   1.252  0.00  0.00           H+0
HETATM   56  H   UNK     0      16.617  -0.662   0.007  0.00  0.00           H+0
HETATM   57  H   UNK     0      16.255  -0.985   1.738  0.00  0.00           H+0
HETATM   58  H   UNK     0      14.605  -1.038   0.570  0.00  0.00           H+0
HETATM   59  H   UNK     0      12.130   0.642   0.447  0.00  0.00           H+0
HETATM   60  H   UNK     0      13.738  -2.810   0.704  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.226  -3.685   0.354  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.195  -2.970  -0.987  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.254  -0.498   0.060  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.361  -3.587  -0.472  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.269  -1.430  -0.240  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.344  -5.631  -0.619  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.109  -4.971  -2.132  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.080  -5.147  -0.602  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.196  -2.141  -0.514  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.352  -5.122  -1.285  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.052  -2.494  -0.642  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.714  -5.242  -1.468  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.478  -1.508  -1.304  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.505  -2.083   0.446  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.037  -1.508  -0.305  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.185  -5.022  -1.609  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.430  -2.284  -0.611  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.429  -4.504  -1.569  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.117  -0.615  -0.098  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.815  -1.554   0.607  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.728  -0.882  -1.131  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.789  -3.697  -1.485  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.814  -0.983  -0.246  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.268  -2.723  -1.238  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.219   1.170   0.393  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.862   0.616  -0.567  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.098  -0.100   1.071  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.361  -1.538  -1.154  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.038   1.023   0.335  0.00  0.00           H+0
HETATM   90  H   UNK     0     -11.579  -0.390   0.019  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.498   0.686  -2.245  0.00  0.00           H+0
HETATM   92  H   UNK     0     -11.631   0.538   2.047  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.312   1.712   2.174  0.00  0.00           H+0
HETATM   94  H   UNK     0     -12.068   2.242   2.310  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.956   3.041  -1.334  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.983   3.850   0.234  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.610   2.814  -0.098  0.00  0.00           H+0
HETATM   98  H   UNK     0     -12.786   3.639   1.137  0.00  0.00           H+0
HETATM   99  H   UNK     0     -16.555   2.329   1.149  0.00  0.00           H+0
HETATM  100  H   UNK     0     -16.378   0.213  -0.017  0.00  0.00           H+0
HETATM  101  H   UNK     0     -14.618   0.269  -0.058  0.00  0.00           H+0
HETATM  102  H   UNK     0     -14.607  -0.039   2.118  0.00  0.00           H+0
HETATM  103  H   UNK     0     -15.564   1.990  -1.632  0.00  0.00           H+0
HETATM  104  H   UNK     0     -17.796   2.870  -0.257  0.00  0.00           H+0
HETATM  105  H   UNK     0     -15.614   4.775  -0.293  0.00  0.00           H+0
HETATM  106  H   UNK     0     -14.477   4.858  -2.625  0.00  0.00           H+0
HETATM  107  H   UNK     0     -13.250   3.487  -1.629  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.385   5.327  -0.998  0.00  0.00           H+0
HETATM  109  H   UNK     0      13.478   1.746  -1.089  0.00  0.00           H+0
HETATM  110  H   UNK     0      13.783   3.513  -0.871  0.00  0.00           H+0
HETATM  111  H   UNK     0      12.271   2.832  -0.246  0.00  0.00           H+0
HETATM  112  H   UNK     0      13.177   3.023   2.852  0.00  0.00           H+0
HETATM  113  H   UNK     0      12.838   1.324   2.491  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.920   2.604   1.606  0.00  0.00           H+0
HETATM  115  H   UNK     0      14.738   3.776   2.410  0.00  0.00           H+0
HETATM  116  H   UNK     0      14.284   4.465   0.768  0.00  0.00           H+0
HETATM  117  H   UNK     0      16.222   3.462  -0.266  0.00  0.00           H+0
HETATM  118  H   UNK     0      16.756   4.423   1.199  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   53                                                  
CONECT    3    2    4   48                                                  
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   33   90                                             
CONECT   32   31   91                                                       
CONECT   33   31   34   35   36                                             
CONECT   34   33   92   93   94                                             
CONECT   35   33   95   96   97                                             
CONECT   36   33   37                                                       
CONECT   37   36   38   46   98                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   42   99                                             
CONECT   40   39   41  100  101                                             
CONECT   41   40  102                                                       
CONECT   42   39   43   44  103                                             
CONECT   43   42  104                                                       
CONECT   44   42   45   46  105                                             
CONECT   45   44  106                                                       
CONECT   46   44   47   37  107                                             
CONECT   47   46  108                                                       
CONECT   48    3   49   50   51                                             
CONECT   49   48  109  110  111                                             
CONECT   50   48  112  113  114                                             
CONECT   51   48   52  115  116                                             
CONECT   52   51   53  117  118                                             
CONECT   53   52   54    2                                                  
CONECT   54   53                                                            
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   32                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   37                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  238    0
END

RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
   16.7182   -0.2722    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0523    1.0470    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    1.1216    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0122   -0.1351    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -0.2517    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0550   -1.5488    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8318   -2.7866    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674   -1.4701   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -2.6253   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187   -2.4605   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788   -3.5098   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916   -4.8853   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -3.2115   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -4.1056   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.5671   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -4.2160   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3607   -3.5866   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689   -1.4298   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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 52118  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₆H₆₄O₈

Average Mass

745.0100 Da

Monoisotopic Mass

744.46012 Da

IUPAC Name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C

InChI Identifier

InChI=1S/C46H64O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-37-36(6)38(48)28-29-45(37,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(49)46(9,10)54-44-43(52)42(51)41(50)39(30-47)53-44/h11-27,39-44,47,49-52H,28-30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t39-,40+,41-,42+,43-,44+/m1/s1

InChI Key

WIIAAEMYMGPGLU-PKCXJYPGSA-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
Gordonia terrae	NPAtlas	18838810
Mycobacterium phlei str. Vera	Bacteria	KNApSAcK

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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Cyclohexenone
Fatty acyl
Oxane
Monosaccharide
Cyclic ketone
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Primary alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	6.79	ALOGPS
logP	6.74	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	231.13 m³·mol⁻¹	ChemAxon
Polarizability	89.88 Å³	ChemAxon
Number of Rings	2	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

NPA004999

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9290451

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11115318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ketodeoxymyxol glucoside (NP0008027)

MOL for NP0008027 (Ketodeoxymyxol glucoside)

3D MOL for NP0008027 (Ketodeoxymyxol glucoside)

3D SDF for NP0008027 (Ketodeoxymyxol glucoside)

3D-SDF for NP0008027 (Ketodeoxymyxol glucoside)

PDB for NP0008027 (Ketodeoxymyxol glucoside)

3D PDB for NP0008027 (Ketodeoxymyxol glucoside)

SMILES for NP0008027 (Ketodeoxymyxol glucoside)

INCHI for NP0008027 (Ketodeoxymyxol glucoside)

Structure for NP0008027 (Ketodeoxymyxol glucoside)

3D Structure for NP0008027 (Ketodeoxymyxol glucoside)