NP-MRD: Showing NP-Card for Antroquinonol U (NP0016972)

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Record Information

Version

1.0

Created at

2021-01-06 01:48:59 UTC

Updated at

2021-07-15 17:24:12 UTC

NP-MRD ID

NP0016972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antroquinonol U

Provided By

NPAtlas

Description

Antroquinonol U is found in Antrodia and Taiwanofungus camphoratus. It was first documented in 2017 (PMID: 28898082). Based on a literature review very few articles have been published on (4S)-12-[(1R,2R,6R)-2-(acetyloxy)-3,4-dimethoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-4-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104193D          

 72 72  0  0  0  0            999 V2000
   -7.0135    0.4326    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    1.5004    2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    1.4784    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353    0.4819    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -0.5878    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -1.6098   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.6499   -0.7959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8086   -0.4591   -1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -0.3664   -2.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -1.5114   -3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    0.7428   -3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.9924   -0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4028   -0.0307    1.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1712    0.2625    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.4728    1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7220    0.3143    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3965    1.2971   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    2.2100   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800    2.2248   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    1.1420   -3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -0.4809   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    2.6663    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    4.3266   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 31 69  1  1  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
M  END

     RDKit          3D

 72 72  0  0  0  0  0  0  0  0999 V2000
   -7.0135    0.4326    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    1.5004    2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    1.4784    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0655   -1.6098   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 62  1  6
 24 63  1  0
 25 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 31 69  1  1
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END


  Mrv1652306242104193D          

 72 72  0  0  0  0            999 V2000
   -7.0135    0.4326    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    1.5004    2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    1.4784    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353    0.4819    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -0.5878    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -1.6098   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.6499   -0.7959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8086   -0.4591   -1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -0.3664   -2.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -1.5114   -3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    0.7428   -3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.9924   -0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4028   -0.0307    1.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1712    0.2625    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.4728    1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.0460    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -1.7813    1.2303 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2013   -1.8580    0.2377 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4936   -1.6060    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.6095    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    0.3876   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.5051    1.3708 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8396   -0.5932    0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8897   -0.4908    1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    0.4589   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723    0.4633   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300    1.6114   -2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -0.5561   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -1.5395   -0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1363   -0.4857   -2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    2.3986    0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5054    3.3239   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    2.5962    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    3.7705    1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6790    0.6824    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7220    0.3143    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946   -0.4938    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -2.1811   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.3123   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664   -1.1297   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    1.5289   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -2.1253   -3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207   -2.1654   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -1.1473   -4.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    0.9387   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061    0.0141    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -1.0363    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630    1.2276    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -0.7218    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    0.9232    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.4418    3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -2.1084    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.5170    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -2.9615   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -1.2925   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -2.3106    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    0.3916   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    1.4396   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    0.2444   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -1.3041    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394    0.4565    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5919    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032   -1.1952    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    1.2971   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    2.2100   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800    2.2248   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    1.1420   -3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -0.4809   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    2.6663    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    4.3266   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    2.8695   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    3.4773   -0.7247 H   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  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33  3  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  6  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 12 45  1  6  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  6  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  1  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016972

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O8/c1-15(9-8-10-16(2)13-20(28)14-17(3)26(30)31)11-12-21-18(4)22(29)24(32-6)25(33-7)23(21)34-19(5)27/h10-11,14,18,20-21,23,28H,8-9,12-13H2,1-7H3,(H,30,31)/b15-11-,16-10+,17-14-/t18-,20+,21-,23-/m1/s1

> <INCHI_KEY>
NWDZWEAPEOCWDK-ZVXPMLRVSA-N

> <FORMULA>
C26H38O8

> <MOLECULAR_WEIGHT>
478.582

> <EXACT_MASS>
478.256668184

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.533519570921534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4S,6E,10Z)-12-[(1R,2R,6R)-2-(acetyloxy)-3,4-dimethoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-4-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.1358970926666645

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.82755043214732

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.842928954145538

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9041740614531397

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
132.4554

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4S,6E,10Z)-12-[(1R,2R,6R)-2-(acetyloxy)-3,4-dimethoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-4-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 72  0  0  0  0  0  0  0  0999 V2000
   -7.0135    0.4326    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    1.5004    2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    1.4784    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353    0.4819    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -0.5878    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -1.6098   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.6499   -0.7959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8086   -0.4591   -1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -0.3664   -2.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -1.5114   -3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    0.7428   -3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.9924   -0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4028   -0.0307    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    0.2625    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.4728    1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.0460    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -1.7813    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -1.8580    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -1.6060    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.6095    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    0.3876   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.5051    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   -0.5932    0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8897   -0.4908    1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    0.4589   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723    0.4633   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300    1.6114   -2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -0.5561   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -1.5395   -0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1363   -0.4857   -2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    2.3986    0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5054    3.3239   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    2.5962    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    3.7705    1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6790    0.6824    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7220    0.3143    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946   -0.4938    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -2.1811   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.3123   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664   -1.1297   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    1.5289   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -2.1253   -3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207   -2.1654   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -1.1473   -4.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    0.9387   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061    0.0141    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -1.0363    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630    1.2276    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -0.7218    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    0.9232    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.4418    3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -2.1084    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.5170    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -2.9615   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -1.2925   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -2.3106    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    0.3916   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    1.4396   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    0.2444   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -1.3041    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394    0.4565    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5919    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032   -1.1952    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    1.2971   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    2.2100   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800    2.2248   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    1.1420   -3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -0.4809   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    2.6663    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    4.3266   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    2.8695   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    3.4773   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 12 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33  3  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  6
 10 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  6
 24 63  1  0
 25 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 31 69  1  1
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.013   0.433   2.276  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.114   1.500   2.093  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.163   1.478   1.086  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.035   0.482   0.208  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.883  -0.588   0.293  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.066  -1.610  -0.635  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.954   0.650  -0.796  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.809  -0.459  -1.632  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.057  -0.366  -2.994  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.918  -1.511  -3.927  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.420   0.743  -3.482  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.685   0.992  -0.048  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.403  -0.031   1.028  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.171   0.263   1.783  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.089  -0.473   1.884  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.041   0.046   2.718  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.060  -1.781   1.230  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.201  -1.858   0.238  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.494  -1.606   0.882  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.318  -0.610   0.616  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.970   0.388  -0.414  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.577  -0.505   1.371  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.840  -0.593   0.573  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.890  -0.491   1.523  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.076   0.459  -0.396  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.072   0.463  -1.227  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.230   1.611  -2.204  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.082  -0.556  -1.293  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.085  -1.540  -0.543  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.136  -0.486  -2.230  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.829   2.399   0.482  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.505   3.324  -0.701  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.218   2.596   0.938  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.591   3.771   1.207  0.00  0.00           O+0
HETATM   35  H   UNK     0      -7.679   0.682   3.146  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.722   0.314   1.416  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.495  -0.494   2.545  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.155  -2.181  -0.833  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.869  -2.312  -0.311  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.466  -1.130  -1.575  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.281   1.529  -1.417  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.035  -2.125  -3.617  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.821  -2.165  -3.910  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.720  -1.147  -4.936  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.859   0.939  -0.806  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.306   0.014   1.717  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.457  -1.036   0.592  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.163   1.228   2.336  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.740  -0.722   3.043  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.494   0.923   2.218  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.578   0.442   3.673  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.838  -2.108   0.678  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.280  -2.517   2.067  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.236  -2.962  -0.069  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.973  -1.293  -0.666  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.854  -2.311   1.677  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.866   0.392  -0.659  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.128   1.440  -0.035  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.485   0.244  -1.373  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.645  -1.304   2.161  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.539   0.457   1.936  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.937  -1.592   0.072  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.803  -1.195   2.211  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.396   1.297  -0.428  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.309   2.210  -2.242  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.080   2.225  -1.802  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.490   1.142  -3.170  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.083  -0.481  -1.856  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.084   2.666   1.256  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.947   4.327  -0.558  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.769   2.869  -1.663  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.400   3.477  -0.725  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   38   39   40                                             
CONECT    7    4    8   12   41                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   42   43   44                                             
CONECT   11    9                                                            
CONECT   12    7   13   31   45                                             
CONECT   13   12   14   46   47                                             
CONECT   14   13   15   48                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   49   50   51                                             
CONECT   17   15   18   52   53                                             
CONECT   18   17   19   54   55                                             
CONECT   19   18   20   56                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   57   58   59                                             
CONECT   22   20   23   60   61                                             
CONECT   23   22   24   25   62                                             
CONECT   24   23   63                                                       
CONECT   25   23   26   64                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   65   66   67                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   68                                                       
CONECT   31   12   32   33   69                                             
CONECT   32   31   70   71   72                                             
CONECT   33   31   34    3                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

RDKit          3D

72 72  0  0  0  0  0  0  0  0999 V2000
   -7.0135    0.4326    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    1.5004    2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    1.4784    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353    0.4819    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -0.5878    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -1.6098   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.6499   -0.7959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8086   -0.4591   -1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -0.3664   -2.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -1.5114   -3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    0.7428   -3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.9924   -0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4028   -0.0307    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    0.2625    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.4728    1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.0460    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -1.7813    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -1.8580    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -1.6060    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.6095    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    0.3876   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.5051    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   -0.5932    0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8897   -0.4908    1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    0.4589   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723    0.4633   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300    1.6114   -2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -0.5561   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -1.5395   -0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1363   -0.4857   -2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    2.3986    0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5054    3.3239   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    2.5962    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    3.7705    1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6790    0.6824    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7220    0.3143    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946   -0.4938    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -2.1811   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.3123   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664   -1.1297   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    1.5289   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -2.1253   -3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207   -2.1654   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -1.1473   -4.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    0.9387   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061    0.0141    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -1.0363    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630    1.2276    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -0.7218    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    0.9232    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.4418    3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -2.1084    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.5170    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -2.9615   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -1.2925   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -2.3106    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    0.3916   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    1.4396   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    0.2444   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -1.3041    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394    0.4565    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5919    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032   -1.1952    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    1.2971   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    2.2100   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800    2.2248   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    1.1420   -3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -0.4809   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    2.6663    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    4.3266   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    2.8695   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    3.4773   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 12 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33  3  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  6
 10 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  6
 24 63  1  0
 25 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 31 69  1  1
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4S)-12-[(1R,2R,6R)-2-(Acetyloxy)-3,4-dimethoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-4-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoate	Generator

Chemical Formula

C₂₆H₃₈O₈

Average Mass

478.5820 Da

Monoisotopic Mass

478.25667 Da

IUPAC Name

(2Z,4S,6E,10Z)-12-[(1R,2R,6R)-2-(acetyloxy)-3,4-dimethoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-4-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoic acid

Traditional Name

(2Z,4S,6E,10Z)-12-[(1R,2R,6R)-2-(acetyloxy)-3,4-dimethoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-4-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(=O)[C@H](C)[C@@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)C(O)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C26H38O8/c1-15(9-8-10-16(2)13-20(28)14-17(3)26(30)31)11-12-21-18(4)22(29)24(32-6)25(33-7)23(21)34-19(5)27/h10-11,14,18,20-21,23,28H,8-9,12-13H2,1-7H3,(H,30,31)/t18-,20+,21-,23-/m1/s1

InChI Key

NWDZWEAPEOCWDK-ZVXPMLRVSA-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
Antrodia	NPAtlas	28898082
Taiwanofungus camphoratus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.85	ALOGPS
logP	3.14	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.84	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	132.46 m³·mol⁻¹	ChemAxon
Polarizability	52.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022433

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589784

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen MC, Cho TY, Kuo YH, Lee TH: Meroterpenoids from a Medicinal Fungus Antrodia cinnamomea. J Nat Prod. 2017 Sep 22;80(9):2439-2446. doi: 10.1021/acs.jnatprod.7b00223. Epub 2017 Sep 12. [PubMed:28898082 ]

Showing NP-Card for Antroquinonol U (NP0016972)

MOL for NP0016972 (Antroquinonol U)

3D MOL for NP0016972 (Antroquinonol U)

3D SDF for NP0016972 (Antroquinonol U)

3D-SDF for NP0016972 (Antroquinonol U)

PDB for NP0016972 (Antroquinonol U)

3D PDB for NP0016972 (Antroquinonol U)

SMILES for NP0016972 (Antroquinonol U)

INCHI for NP0016972 (Antroquinonol U)

Structure for NP0016972 (Antroquinonol U)

3D Structure for NP0016972 (Antroquinonol U)