NP-MRD: Showing NP-Card for Milolide H (NP0024010)

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Record Information

Version

2.0

Created at

2021-06-19 16:18:44 UTC

Updated at

2021-06-19 16:18:45 UTC

NP-MRD ID

NP0024010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Milolide H

Provided By

JEOL Database JEOL Logo

Description

Milolide H is found in Briareum stechei. Milolide H was first documented in 2002 (Kwak, J. H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118183D          

 80 82  0  0  0  0            999 V2000
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   -0.7160   -4.1275   -3.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -5.1297    2.4539   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    0.7360   -3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.3196   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.9116   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -1.2171   -4.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.2590   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  6
 40  6  1  0
 34 35  1  0
 19 18  1  0
 19 20  1  0
  6  7  2  0
 21 22  1  0
 18 32  1  0
 16 17  1  0
 18 16  1  0
 27 28  1  0
  8  9  1  0
 32 27  1  0
 12 13  1  0
 16 14  1  0
 14 15  1  1
 28 29  1  0
 14  8  1  0
 29 31  2  0
  8  7  1  0
 29 30  1  0
 32 34  1  0
 35 36  1  0
  6  5  1  0
 36 38  2  0
 26 21  1  0
 36 37  1  0
 14 12  1  0
 18 55  1  6
 34 39  1  0
  5  4  1  0
 12 10  1  0
  4  2  1  0
 26 27  1  0
  2  1  1  0
 10 11  2  0
  2  3  2  0
 39 40  1  0
 22 23  1  0
 10  9  1  0
 23 25  2  0
 21 19  1  0
 23 24  1  0
 26 64  1  0
 26 65  1  0
 21 60  1  6
 19 56  1  6
 27 66  1  1
 34 73  1  6
 39 77  1  0
 39 78  1  0
 40 79  1  0
 40 80  1  0
  7 46  1  0
 16 53  1  6
  8 47  1  6
  5 44  1  0
  5 45  1  0
 12 48  1  6
 33 70  1  0
 33 71  1  0
 33 72  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 17 54  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
M  END


  Mrv1652306192118183D          

 80 82  0  0  0  0            999 V2000
   -0.7842   -4.7398   -4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -4.1275   -3.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -4.0720   -2.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -3.6416   -3.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -3.0314   -2.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1011   -1.5630   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.0727   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    0.3270   -1.9475 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1779    0.2713   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    1.4989   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    1.8439   -2.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    2.3314   -1.1314 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3527    3.0935   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.2561   -0.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0696    0.6485    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.7794   -0.5644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1695    3.0665    0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    0.8337    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3096    0.5933    1.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5505    1.8184    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -0.3027    2.2575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6496   -0.5388    3.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.5393    4.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -1.6571    5.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -2.2429    3.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    0.3583    2.0523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4977    0.4081    0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6606   -0.9569    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -1.5009    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -2.8863   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -0.9449    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.1558   -0.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7196    2.6734   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    0.8379   -1.8534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0277    1.0745   -2.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.4515   -3.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104    1.6691   -3.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    1.5869   -4.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.5908   -2.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0782   -0.7287   -3.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0537   -5.5488   -5.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -5.1568   -5.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -3.9749   -5.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -3.1398   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957   -3.5713   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.7488   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.8021   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    3.0295   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    3.7826   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    3.6941    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.4232    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.0359    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    1.9829   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    3.0240    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.1643   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -0.0042    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    2.6515    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.5885    3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    2.1573    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.2718    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -2.4648    5.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -0.7241    5.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.8944    5.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.2246    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    1.3580    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559    0.9291    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -3.4569    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -2.8342   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -3.3957   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    3.2944   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    3.0207    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.8943   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.5735   -2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    1.9869   -4.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    2.4539   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    0.7360   -3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.3196   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.9116   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -1.2171   -4.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.2590   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  6  0  0  0
 40  6  1  0  0  0  0
 34 35  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
  6  7  2  0  0  0  0
 21 22  1  0  0  0  0
 18 32  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
 27 28  1  0  0  0  0
  8  9  1  0  0  0  0
 32 27  1  0  0  0  0
 12 13  1  0  0  0  0
 16 14  1  0  0  0  0
 14 15  1  1  0  0  0
 28 29  1  0  0  0  0
 14  8  1  0  0  0  0
 29 31  2  0  0  0  0
  8  7  1  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
  6  5  1  0  0  0  0
 36 38  2  0  0  0  0
 26 21  1  0  0  0  0
 36 37  1  0  0  0  0
 14 12  1  0  0  0  0
 18 55  1  6  0  0  0
 34 39  1  0  0  0  0
  5  4  1  0  0  0  0
 12 10  1  0  0  0  0
  4  2  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  2  0  0  0  0
  2  3  2  0  0  0  0
 39 40  1  0  0  0  0
 22 23  1  0  0  0  0
 10  9  1  0  0  0  0
 23 25  2  0  0  0  0
 21 19  1  0  0  0  0
 23 24  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 21 60  1  6  0  0  0
 19 56  1  6  0  0  0
 27 66  1  1  0  0  0
 34 73  1  6  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
  7 46  1  0  0  0  0
 16 53  1  6  0  0  0
  8 47  1  6  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
 12 48  1  6  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 17 54  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 15 52  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024010

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O12/c1-13-20(37-16(4)30)11-22(39-18(6)32)27(7)21(38-17(5)31)9-8-19(12-36-15(3)29)10-23-28(35,25(33)24(13)27)14(2)26(34)40-23/h10,13-14,20-25,33,35H,8-9,11-12H2,1-7H3/b19-10+/t13-,14-,20-,21+,22-,23-,24+,25+,27-,28-/m0/s1

> <INCHI_KEY>
GTYIUTOQPWAZKO-HFYIPCQYSA-N

> <FORMULA>
C28H40O12

> <MOLECULAR_WEIGHT>
568.616

> <EXACT_MASS>
568.251976728

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.637162823876736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,17R)-12,14,16-tris(acetyloxy)-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-9-yl]methyl acetate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.097749259333332

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.435667930640424

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.369533505927258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3954635540493676

> <JCHEM_POLAR_SURFACE_AREA>
171.95999999999998

> <JCHEM_REFRACTIVITY>
135.80730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,17R)-12,14,16-tris(acetyloxy)-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-9-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
   -0.7842   -4.7398   -4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -4.1275   -3.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -4.0720   -2.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -3.6416   -3.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -3.0314   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -1.5630   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.0727   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    0.3270   -1.9475 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1779    0.2713   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    1.4989   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    1.8439   -2.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    2.3314   -1.1314 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3527    3.0935   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.2561   -0.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0696    0.6485    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.7794   -0.5644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1695    3.0665    0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    0.8337    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3096    0.5933    1.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5505    1.8184    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -0.3027    2.2575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6496   -0.5388    3.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.5393    4.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -1.6571    5.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -2.2429    3.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    0.3583    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.4081    0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6606   -0.9569    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -1.5009    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -2.8863   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -0.9449    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.1558   -0.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7196    2.6734   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    0.8379   -1.8534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0277    1.0745   -2.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.4515   -3.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104    1.6691   -3.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    1.5869   -4.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.5908   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.7287   -3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -5.5488   -5.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -5.1568   -5.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -3.9749   -5.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -3.1398   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957   -3.5713   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.7488   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.8021   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    3.0295   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    3.7826   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    3.6941    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.4232    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.0359    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    1.9829   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    3.0240    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.1643   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -0.0042    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    2.6515    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.5885    3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    2.1573    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.2718    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -2.4648    5.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -0.7241    5.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.8944    5.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.2246    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    1.3580    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559    0.9291    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -3.4569    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -2.8342   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -3.3957   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    3.2944   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    3.0207    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.8943   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.5735   -2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    1.9869   -4.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    2.4539   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    0.7360   -3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.3196   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.9116   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -1.2171   -4.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.2590   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  6
 40  6  1  0
 34 35  1  0
 19 18  1  0
 19 20  1  0
  6  7  2  0
 21 22  1  0
 18 32  1  0
 16 17  1  0
 18 16  1  0
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  8  9  1  0
 32 27  1  0
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 14  8  1  0
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  8  7  1  0
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 35 36  1  0
  6  5  1  0
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 26 21  1  0
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 14 12  1  0
 18 55  1  6
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  5  4  1  0
 12 10  1  0
  4  2  1  0
 26 27  1  0
  2  1  1  0
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  2  3  2  0
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 10  9  1  0
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  7 46  1  0
 16 53  1  6
  8 47  1  6
  5 44  1  0
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 12 48  1  6
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 33 71  1  0
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 30 68  1  0
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 37 74  1  0
 37 75  1  0
 37 76  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
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      -0.784  -4.740  -4.994  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.716  -4.128  -3.628  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.660  -4.072  -2.852  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.533  -3.642  -3.404  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.758  -3.031  -2.127  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.101  -1.563  -2.325  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.254  -1.073  -1.818  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.769   0.327  -1.948  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.178   0.271  -2.180  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.691   1.499  -1.872  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.825   1.844  -2.159  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.666   2.331  -1.131  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.353   3.094  -0.003  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.633   1.256  -0.726  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.070   0.649   0.495  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.167   1.779  -0.564  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.169   3.067   0.052  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.107   0.834   0.144  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.310   0.593   1.691  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.551   1.818   2.585  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.814  -0.303   2.257  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.650  -0.539   3.670  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.208  -1.539   4.015  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.278  -1.657   5.506  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.835  -2.243   3.236  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.170   0.358   2.052  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.498   0.408   0.564  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.661  -0.957   0.127  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.906  -1.501   0.226  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.903  -2.886  -0.343  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.891  -0.945   0.689  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.405   1.156  -0.301  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.720   2.673  -0.129  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.620   0.838  -1.853  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.028   1.075  -2.141  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.334   1.452  -3.413  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.810   1.669  -3.540  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.530   1.587  -4.324  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.273  -0.591  -2.363  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.078  -0.729  -3.086  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.054  -5.549  -5.075  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.783  -5.157  -5.155  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.598  -3.975  -5.752  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.086  -3.140  -1.439  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.596  -3.571  -1.670  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.909  -1.749  -1.268  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.351   0.802  -2.842  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.234   3.030  -1.859  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.101   3.783  -0.413  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.652   3.694   0.580  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.885   2.423   0.680  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.805   0.036   0.303  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.817   1.983  -1.579  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.759   3.024   0.822  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.282  -0.164  -0.262  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.222  -0.004   1.802  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.113   2.652   2.356  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.417   1.589   3.647  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.587   2.157   2.506  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.807  -1.272   1.741  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.966  -2.465   5.774  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.654  -0.724   5.934  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.711  -1.894   5.907  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.928  -0.225   2.590  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.195   1.358   2.500  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.456   0.929   0.440  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.064  -3.457   0.064  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.840  -2.834  -1.432  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.829  -3.396  -0.060  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.130   3.294  -0.811  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.546   3.021   0.890  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.769   2.894  -0.357  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.048   1.573  -2.429  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.044   1.987  -4.560  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.130   2.454  -2.849  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.341   0.736  -3.334  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.322  -1.320  -1.558  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.047  -0.912  -3.073  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.093  -1.217  -4.054  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.460   0.259  -3.352  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   44   45                                             
CONECT    6   40    7    5                                                  
CONECT    7    6    8   46                                                  
CONECT    8    9   14    7   47                                             
CONECT    9    8   10                                                       
CONECT   10   12   11    9                                                  
CONECT   11   10                                                            
CONECT   12   13   14   10   48                                             
CONECT   13   12   49   50   51                                             
CONECT   14   16   15    8   12                                             
CONECT   15   14   52                                                       
CONECT   16   17   18   14   53                                             
CONECT   17   16   54                                                       
CONECT   18   19   32   16   55                                             
CONECT   19   18   20   21   56                                             
CONECT   20   19   57   58   59                                             
CONECT   21   22   26   19   60                                             
CONECT   22   21   23                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23   61   62   63                                             
CONECT   25   23                                                            
CONECT   26   21   27   64   65                                             
CONECT   27   28   32   26   66                                             
CONECT   28   27   29                                                       
CONECT   29   28   31   30                                                  
CONECT   30   29   67   68   69                                             
CONECT   31   29                                                            
CONECT   32   33   18   27   34                                             
CONECT   33   32   70   71   72                                             
CONECT   34   35   32   39   73                                             
CONECT   35   34   36                                                       
CONECT   36   35   38   37                                                  
CONECT   37   36   74   75   76                                             
CONECT   38   36                                                            
CONECT   39   34   40   77   78                                             
CONECT   40    6   39   79   80                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

RDKit          3D

80 82  0  0  0  0  0  0  0  0999 V2000
   -0.7842   -4.7398   -4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -4.1275   -3.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -4.0720   -2.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -3.6416   -3.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -3.0314   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -1.5630   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.0727   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    0.3270   -1.9475 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1779    0.2713   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    1.4989   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    1.8439   -2.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    2.3314   -1.1314 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3527    3.0935   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.2561   -0.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0696    0.6485    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.7794   -0.5644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1695    3.0665    0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    0.8337    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3096    0.5933    1.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5505    1.8184    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -0.3027    2.2575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6496   -0.5388    3.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.5393    4.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -1.6571    5.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -2.2429    3.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    0.3583    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.4081    0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6606   -0.9569    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -1.5009    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -2.8863   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -0.9449    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7196    2.6734   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    0.8379   -1.8534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0277    1.0745   -2.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.4515   -3.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104    1.6691   -3.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    1.5869   -4.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.5908   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.7287   -3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -5.5488   -5.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -5.1568   -5.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -3.9749   -5.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5957   -3.5713   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.7488   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.8021   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    3.0295   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    3.7826   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    3.6941    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.4232    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.0359    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    1.9829   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    3.0240    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.1643   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -0.0042    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    2.6515    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.5885    3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    2.1573    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.2718    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -2.4648    5.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -0.7241    5.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.8944    5.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.2246    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    1.3580    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559    0.9291    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -3.4569    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -2.8342   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -3.3957   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    3.2944   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    3.0207    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.8943   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.5735   -2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    1.9869   -4.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    2.4539   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    0.7360   -3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.3196   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.9116   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -1.2171   -4.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.2590   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  6
 40  6  1  0
 34 35  1  0
 19 18  1  0
 19 20  1  0
  6  7  2  0
 21 22  1  0
 18 32  1  0
 16 17  1  0
 18 16  1  0
 27 28  1  0
  8  9  1  0
 32 27  1  0
 12 13  1  0
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  8  7  1  0
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 24 63  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,17R)-12,14,16-Tris(acetyloxy)-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0,]heptadec-8-en-9-yl]methyl acetic acid	Generator

Chemical Formula

C₂₈H₄₀O₁₂

Average Mass

568.6160 Da

Monoisotopic Mass

568.25198 Da

IUPAC Name

[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,17R)-12,14,16-tris(acetyloxy)-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-9-yl]methyl acetate

Traditional Name

[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,17R)-12,14,16-tris(acetyloxy)-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-9-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H40O12/c1-13-20(37-16(4)30)11-22(39-18(6)32)27(7)21(38-17(5)31)9-8-19(12-36-15(3)29)10-23-28(35,25(33)24(13)27)14(2)26(34)40-23/h10,13-14,20-25,33,35H,8-9,11-12H2,1-7H3/b19-10+/t13-,14-,20-,21+,22-,23-,24+,25+,27-,28-/m0/s1

InChI Key

GTYIUTOQPWAZKO-HFYIPCQYSA-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
Briareum stechei	JEOL database	Kwak, J. H., et al, J. Nat. Prod. 65, 704 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Briarane diterpenoid
Diterpenoid
Diterpene lactone
Pentacarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.55	ALOGPS
logP	0.098	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	171.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.81 m³·mol⁻¹	ChemAxon
Polarizability	57.64 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29213064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kwak, J. H., et al. (2002). Kwak, J. H., et al, J. Nat. Prod. 65, 704 (2002). J. Nat. Prod..

Showing NP-Card for Milolide H (NP0024010)

MOL for NP0024010 (Milolide H)

3D MOL for NP0024010 (Milolide H)

3D SDF for NP0024010 (Milolide H)

3D-SDF for NP0024010 (Milolide H)

PDB for NP0024010 (Milolide H)

3D PDB for NP0024010 (Milolide H)

SMILES for NP0024010 (Milolide H)

INCHI for NP0024010 (Milolide H)

Structure for NP0024010 (Milolide H)

3D Structure for NP0024010 (Milolide H)