NP-MRD: Showing NP-Card for Martiriol (NP0025361)

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Record Information

Version

2.0

Created at

2021-06-19 17:30:11 UTC

Updated at

2021-06-29 23:50:16 UTC

NP-MRD ID

NP0025361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Martiriol

Provided By

JEOL Database JEOL Logo

Description

Martiriol is found in Laurencia. Martiriol was first documented in 2001 (Manriquez, C. P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119303D          

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M  END

     RDKit          3D

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   -1.2236    0.3141   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    1.6355    3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    0.6927    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    2.4161    3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    1.2815   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    0.1216    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256    1.3523    2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    0.9810    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0989    3.1920    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6880    4.2737    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    3.1679    3.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    4.5424    3.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1848    4.7693    3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    5.9744    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    5.2926    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693    5.8395    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    3.8229    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    3.2641    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    2.7137   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    1.7156    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    0.0311    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.2723    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 36  1  0
 22 24  1  0
 31 28  1  0
 28 26  1  0
 26 25  1  0
 25 24  1  0
 21 22  1  0
 14 37  1  0
  9  8  1  1
 34 19  1  0
  8  7  1  0
  7  5  1  0
 32 21  2  0
  5  2  1  0
 32 33  1  0
  2  1  1  0
 21 20  1  0
  2  3  1  0
 20 19  1  0
  2  4  1  1
 14 13  1  0
 28 29  1  1
 37  9  1  0
 28 30  1  0
  9 11  1  0
 26 27  1  0
 11 12  2  0
 22 23  1  1
 12 13  1  0
 34 35  1  1
 16 14  1  0
 14 15  1  1
 22 31  1  0
  9 10  1  0
 34 33  1  0
 16 61  1  6
 34 36  1  0
 19 66  1  6
 19 18  1  0
  5  6  1  0
 18 17  1  0
  5 45  1  1
 32 82  1  0
 33 83  1  0
 33 84  1  0
 18 64  1  0
 18 65  1  0
 17 62  1  0
 17 63  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 26 74  1  6
 25 72  1  0
 25 73  1  0
 24 70  1  0
 24 71  1  0
  8 49  1  0
  8 50  1  0
  7 47  1  0
  7 48  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 27 75  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
  6 46  1  0
M  END


  Mrv1652306192119303D          

 87 90  0  0  0  0            999 V2000
    3.4725   -5.9763   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -6.5407   -1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1873   -7.4868   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -7.3460   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -5.4234   -2.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4837   -6.0283   -3.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -4.5044   -2.9673 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3122   -3.3574   -3.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3065   -2.3223   -4.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401   -2.9684   -5.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444   -1.1573   -4.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    0.1205   -4.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    0.4708   -3.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6477   -0.7221   -2.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8485   -0.9132   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -0.4307   -1.7139 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9609   -1.5792   -0.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3483   -1.2918   -0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7467    0.1796   -0.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7360    0.4698    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    1.8123    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    2.0575    1.6758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2195    1.6795    3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233    1.1830    1.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9353    1.5793    1.4107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1566    3.0578    1.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4813    3.3981    1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800    3.9314    1.8124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3287    4.1121    3.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046    5.3407    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    3.4567    1.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    2.7858    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    2.5325   -0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4858    1.0992   -0.0191 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1704    1.0253    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    0.8079   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -1.9180   -3.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -5.2960    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -5.4362   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -6.7807    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -8.3249   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -7.9311   -3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -6.9794   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -6.8191   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235   -4.8225   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -6.8216   -2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -5.0869   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -4.0898   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -3.7733   -4.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -2.8599   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -3.3997   -6.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -2.2303   -5.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -3.7536   -5.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431   -1.3875   -5.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    0.9226   -5.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    1.3308   -2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    0.7873   -3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -1.8708   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -0.1101   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -0.9120   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.3031   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -1.7172   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -2.5286   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -1.9032   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -1.6119    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    0.3141   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    1.6355    3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    0.6927    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    2.4161    3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    1.2815   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    0.1216    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256    1.3523    2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    0.9810    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0989    3.1920    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6880    4.2737    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    3.1679    3.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    4.5424    3.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1848    4.7693    3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    5.9744    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    5.2926    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693    5.8395    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    3.8229    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    3.2641    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    2.7137   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    1.7156    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    0.0311    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.2723    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 16 36  1  0  0  0  0
 22 24  1  0  0  0  0
 31 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 21 22  1  0  0  0  0
 14 37  1  0  0  0  0
  9  8  1  1  0  0  0
 34 19  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
 32 21  2  0  0  0  0
  5  2  1  0  0  0  0
 32 33  1  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 19  1  0  0  0  0
  2  4  1  1  0  0  0
 14 13  1  0  0  0  0
 28 29  1  1  0  0  0
 37  9  1  0  0  0  0
 28 30  1  0  0  0  0
  9 11  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  2  0  0  0  0
 22 23  1  1  0  0  0
 12 13  1  0  0  0  0
 34 35  1  1  0  0  0
 16 14  1  0  0  0  0
 14 15  1  1  0  0  0
 22 31  1  0  0  0  0
  9 10  1  0  0  0  0
 34 33  1  0  0  0  0
 16 61  1  6  0  0  0
 34 36  1  0  0  0  0
 19 66  1  6  0  0  0
 19 18  1  0  0  0  0
  5  6  1  0  0  0  0
 18 17  1  0  0  0  0
  5 45  1  1  0  0  0
 32 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 26 74  1  6  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 27 75  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@]1(O[C@@](C([H])([H])[H])(C([H])([H])C([H])=C1[H])[C@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])=C(O[C@]2([H])C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O7/c1-25(2,33)20(31)12-17-27(5)15-9-16-29(7,37-27)24-11-10-22-28(6,35-24)19-14-23(34-22)30(8)18-13-21(32)26(3,4)36-30/h9,14-15,20-22,24,31-33H,10-13,16-19H2,1-8H3/t20-,21+,22+,24+,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
BWOMRSOXEVNIRW-CJIIROCISA-N

> <FORMULA>
C30H50O7

> <MOLECULAR_WEIGHT>
522.723

> <EXACT_MASS>
522.35565395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.471563329231984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-[(2R,6S)-6-[(2R,4aR,8aS)-6-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-8a-methyl-2H,3H,4H,4aH,8H,8aH-pyrano[3,2-b]pyran-2-yl]-2,6-dimethyl-5,6-dihydro-2H-pyran-2-yl]-2-methylpentane-2,3-diol

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
3.0746407053333304

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.212839397296804

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.616837887735052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0890930344710714

> <JCHEM_POLAR_SURFACE_AREA>
97.61000000000001

> <JCHEM_REFRACTIVITY>
145.44949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-[(2R,6S)-6-[(2R,4aR,8aS)-6-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-8a-methyl-2H,3H,4H,4aH,8H-pyrano[3,2-b]pyran-2-yl]-2,6-dimethyl-5H-pyran-2-yl]-2-methylpentane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.473  -5.976  -0.163  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.144  -6.541  -1.417  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.187  -7.487  -2.147  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.267  -7.346  -1.002  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.713  -5.423  -2.336  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.484  -6.028  -3.385  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.662  -4.504  -2.967  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.312  -3.357  -3.761  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.307  -2.322  -4.321  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.440  -2.968  -5.415  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.044  -1.157  -4.949  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.856   0.121  -4.595  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.898   0.471  -3.499  0.00  0.00           C+0
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HETATM   15  C   UNK     0       3.849  -0.913  -1.596  0.00  0.00           C+0
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HETATM   85  H   UNK     0       2.022   1.716   1.401  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.586   0.031   1.550  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.493   1.272   2.182  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   41   42   43                                             
CONECT    4    2   44                                                       
CONECT    5    7    2    6   45                                             
CONECT    6    5   46                                                       
CONECT    7    8    5   47   48                                             
CONECT    8    9    7   49   50                                             
CONECT    9    8   37   11   10                                             
CONECT   10    9   51   52   53                                             
CONECT   11    9   12   54                                                  
CONECT   12   11   13   55                                                  
CONECT   13   14   12   56   57                                             
CONECT   14   37   13   16   15                                             
CONECT   15   14   58   59   60                                             
CONECT   16   17   36   14   61                                             
CONECT   17   16   18   62   63                                             
CONECT   18   19   17   64   65                                             
CONECT   19   34   20   66   18                                             
CONECT   20   21   19                                                       
CONECT   21   22   32   20                                                  
CONECT   22   24   21   23   31                                             
CONECT   23   22   67   68   69                                             
CONECT   24   22   25   70   71                                             
CONECT   25   26   24   72   73                                             
CONECT   26   28   25   27   74                                             
CONECT   27   26   75                                                       
CONECT   28   31   26   29   30                                             
CONECT   29   28   76   77   78                                             
CONECT   30   28   79   80   81                                             
CONECT   31   28   22                                                       
CONECT   32   21   33   82                                                  
CONECT   33   32   34   83   84                                             
CONECT   34   19   35   33   36                                             
CONECT   35   34   85   86   87                                             
CONECT   36   16   34                                                       
CONECT   37   14    9                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₇

Average Mass

522.7230 Da

Monoisotopic Mass

522.35565 Da

IUPAC Name

(3S)-5-[(2R,6S)-6-[(2R,4aR,8aS)-6-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-8a-methyl-2H,3H,4H,4aH,8H,8aH-pyrano[3,2-b]pyran-2-yl]-2,6-dimethyl-5,6-dihydro-2H-pyran-2-yl]-2-methylpentane-2,3-diol

Traditional Name

(3S)-5-[(2R,6S)-6-[(2R,4aR,8aS)-6-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-8a-methyl-2H,3H,4H,4aH,8H-pyrano[3,2-b]pyran-2-yl]-2,6-dimethyl-5H-pyran-2-yl]-2-methylpentane-2,3-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@]1(O[C@@](C([H])([H])[H])(C([H])([H])C([H])=C1[H])[C@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])=C(O[C@]2([H])C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O7/c1-25(2,33)20(31)12-17-27(5)15-9-16-29(7,37-27)24-11-10-22-28(6,35-24)19-14-23(34-22)30(8)18-13-21(32)26(3,4)36-30/h9,14-15,20-22,24,31-33H,10-13,16-19H2,1-8H3/t20-,21+,22+,24+,27-,28-,29-,30-/m0/s1

InChI Key

BWOMRSOXEVNIRW-CJIIROCISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laurencia	JEOL database	Manriquez, C. P., et al, Tetrahedron 57, 3117 (2001)

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	4.79	ALOGPS
logP	3.07	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.45 m³·mol⁻¹	ChemAxon
Polarizability	60.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Manriquez, C. P., et al. (2001). Manriquez, C. P., et al, Tetrahedron 57, 3117 (2001). Tetrahedron.

Showing NP-Card for Martiriol (NP0025361)

MOL for NP0025361 (Martiriol)

3D MOL for NP0025361 (Martiriol)

3D SDF for NP0025361 (Martiriol)

3D-SDF for NP0025361 (Martiriol)

PDB for NP0025361 (Martiriol)

3D PDB for NP0025361 (Martiriol)

SMILES for NP0025361 (Martiriol)

INCHI for NP0025361 (Martiriol)

Structure for NP0025361 (Martiriol)

3D Structure for NP0025361 (Martiriol)