NP-MRD: Showing NP-Card for YM-32890 A (NP0023797)

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Record Information

Version

2.0

Created at

2021-01-06 08:50:33 UTC

Updated at

2021-07-15 17:42:43 UTC

NP-MRD ID

NP0023797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

YM-32890 A

Provided By

NPAtlas

Description

YM-32890 A is found in Cytophaga. YM-32890 A was first documented in 1997 (PMID: 9711247).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108203D          

 87 87  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -7.9191   -0.9271    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    0.5228   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -0.0972   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -0.1948    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    0.6608    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    2.3324    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    1.0773    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    1.9909   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    1.9207   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    4.1513    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    5.5803   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    3.1782   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    4.8130   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    2.5167    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    4.3350    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    5.2938    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    4.0784   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.7222   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    0.8811   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    2.3514   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.7884   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 11  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  1
 15 54  1  0
 15 55  1  0
 16 56  1  6
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  1
 35 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  6
 39 85  1  0
 39 86  1  0
 39 87  1  0
M  END


  Mrv1652307042108203D          

 87 87  0  0  0  0            999 V2000
    8.9440   -0.8421   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544   -1.6467   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   -2.2628   -0.1839 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7068   -1.8386   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -1.1785   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902   -0.8225    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -0.1701    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    0.1799    3.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.2230    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    0.8783    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.3176    1.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5221    0.2439    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.9736    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.2144    2.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -2.1548    0.7947 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0881   -2.8943   -0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3209   -1.9345   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -3.5563    0.5825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3568   -3.0215    0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2350   -1.6682   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -3.3788    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -3.1800    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354   -2.6334   -0.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9696   -1.5038   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2360   -1.7480   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946   -0.1074   -0.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4717    0.5768    0.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6679    1.2151    1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    1.5658    1.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0100    2.2720   -0.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0974    3.7472   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    4.4930   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    3.9711   -1.0143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8375    3.5754    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3916    4.1631    1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    4.1904   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    3.4693   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    1.9886   -0.3344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7510    1.4542   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7614   -0.3559   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   -0.6082   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1626   -1.8471   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -2.0989    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026   -3.3790   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120   -2.1035   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -0.9458   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896   -1.0895    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    1.2736    3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -0.2271    3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722   -0.3170    3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -0.0044    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.0827    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.0914    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.8576    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -1.8869    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -3.6501   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -2.3329   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -4.6607    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -3.3686    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -3.5271   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -1.1569    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -3.7902    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -3.4298    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -3.4760   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -2.3554   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6527   -2.7489   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9191   -0.9271    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    0.5228   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -0.0972   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -0.1948    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    0.6608    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    2.3324    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    1.0773    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    1.9909   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    1.9207   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    4.1513    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    5.5803   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    3.1782   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    4.8130   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    2.5167    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    4.3350    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    5.2938    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    4.0784   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.7222   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    0.8811   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    2.3514   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.7884   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 11  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  1  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  6  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  6  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  1  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  1  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  6  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023797

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O6/c1-5-6-7-9-13-25(2)18-21-32-27(4)19-20-28(34)15-10-8-11-16-29(35)22-26(3)14-12-17-30(36)23-31(37)24-33(38)39-32/h5,7-10,12-13,17-21,27-32,34-37H,1,3,6,11,14-16,22-24H2,2,4H3/b9-7-,10-8-,17-12-,20-19-,21-18+,25-13-/t27-,28-,29+,30+,31+,32-/m0/s1

> <INCHI_KEY>
GXWAJHCYRDABLE-OWMPZIEXSA-N

> <FORMULA>
C33H48O6

> <MOLECULAR_WEIGHT>
540.741

> <EXACT_MASS>
540.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.71774558058527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,6S,7Z,12R,15Z,18S,19Z,21S,22S)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraen-1-yl]-1-oxacyclodocosa-7,15,19-trien-2-one

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.834447868333335

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.26604237466184

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.55800354428921

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0032937248504887

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
165.51670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6S,7Z,12R,15Z,18S,19Z,21S,22S)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraen-1-yl]-1-oxacyclodocosa-7,15,19-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 87  0  0  0  0  0  0  0  0999 V2000
    8.9440   -0.8421   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544   -1.6467   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6355    0.8783    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.3176    1.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5221    0.2439    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.9736    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.2144    2.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0881   -2.8943   -0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3209   -1.9345   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -3.5563    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -3.0215    0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2350   -1.6682   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0354   -2.6334   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0100    2.2720   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    3.7472   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    4.4930   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8375    3.5754    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3916    4.1631    1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    4.1904   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    3.4693   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    1.9886   -0.3344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7510    1.4542   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7614   -0.3559   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   -0.6082   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1626   -1.8471   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -2.0989    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8440   -0.9458   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896   -1.0895    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    1.2736    3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -0.2271    3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722   -0.3170    3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -0.0044    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.0827    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.0914    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.8576    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -1.8869    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -3.6501   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -2.3329   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -4.6607    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -3.3686    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -3.5271   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -1.1569    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -3.7902    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -3.4298    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -3.4760   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -2.3554   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6527   -2.7489   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9191   -0.9271    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    0.5228   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -0.0972   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -0.1948    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    0.6608    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    2.3324    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    1.0773    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    1.9909   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    1.9207   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    4.1513    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    5.5803   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    3.1782   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    4.8130   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    2.5167    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    4.3350    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    5.2938    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    4.0784   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.7222   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    0.8811   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    2.3514   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.7884   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.944  -0.842  -1.865  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.154  -1.647  -0.848  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.943  -2.263  -0.184  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.707  -1.839  -0.820  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.693  -1.179  -0.262  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.790  -0.823   1.134  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.805  -0.170   1.717  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.955   0.180   3.182  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.602   0.223   1.030  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.636   0.878   1.653  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.366   1.318   1.011  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.522   0.244   0.852  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.355  -0.974   1.347  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.418  -1.214   2.327  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.057  -2.155   0.795  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.088  -2.894  -0.138  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.321  -1.935  -1.078  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.028  -3.556   0.583  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.357  -3.022   0.056  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.235  -1.668  -0.129  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.397  -3.379   1.058  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.652  -3.180   0.712  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.035  -2.633  -0.595  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.970  -1.504  -0.384  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.236  -1.748  -0.117  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.495  -0.107  -0.471  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.472   0.577   0.878  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668   1.215   1.173  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.339   1.566   1.007  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.010   2.272  -0.266  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.097   3.747  -0.141  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.061   4.493  -0.493  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.791   3.971  -1.014  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.838   3.575   0.092  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.392   4.163   1.264  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.487   4.190  -0.046  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.584   3.469  -0.240  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.587   1.989  -0.334  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.751   1.454  -1.446  0.00  0.00           C+0
HETATM   40  H   UNK     0       9.761  -0.356  -2.401  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.953  -0.608  -2.238  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.163  -1.847  -0.516  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.074  -2.099   0.873  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.103  -3.379  -0.349  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.612  -2.103  -1.897  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.844  -0.946  -0.900  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.690  -1.089   1.731  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.948   1.274   3.285  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.049  -0.227   3.689  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.872  -0.317   3.533  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.450  -0.004   0.003  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.839   1.083   2.710  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.951   2.091   1.745  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.381  -2.858   1.595  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.906  -1.887   0.133  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.669  -3.650  -0.721  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.555  -2.333  -1.939  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.961  -4.661   0.396  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.956  -3.369   1.688  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.538  -3.527  -0.919  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.802  -1.157   0.504  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.116  -3.790   2.043  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.428  -3.430   1.419  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.537  -3.476  -1.159  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.174  -2.355  -1.232  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.653  -2.749  -0.039  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.919  -0.927   0.036  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.178   0.523  -1.111  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.527  -0.097  -0.974  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.321  -0.195   1.662  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.273   0.661   1.715  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.659   2.332   1.743  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.455   1.077   1.411  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.722   1.991  -1.096  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.023   1.921  -0.621  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.027   4.151   0.243  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.210   5.580  -0.368  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.912   3.178  -1.774  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.276   4.813  -1.565  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.878   2.517   0.266  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.706   4.335   1.935  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.520   5.294   0.020  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.504   4.078  -0.324  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.635   1.722  -0.606  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.339   0.881  -2.226  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.387   2.351  -2.030  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.061   0.788  -1.161  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   45                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   48   49   50                                             
CONECT    9    7   10   51                                                  
CONECT   10    9   11   52                                                  
CONECT   11   10   12   38   53                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   54   55                                             
CONECT   16   15   17   18   56                                             
CONECT   17   16   57                                                       
CONECT   18   16   19   58   59                                             
CONECT   19   18   20   21   60                                             
CONECT   20   19   61                                                       
CONECT   21   19   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24   64   65                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   66   67                                                  
CONECT   26   24   27   68   69                                             
CONECT   27   26   28   29   70                                             
CONECT   28   27   71                                                       
CONECT   29   27   30   72   73                                             
CONECT   30   29   31   74   75                                             
CONECT   31   30   32   76                                                  
CONECT   32   31   33   77                                                  
CONECT   33   32   34   78   79                                             
CONECT   34   33   35   36   80                                             
CONECT   35   34   81                                                       
CONECT   36   34   37   82                                                  
CONECT   37   36   38   83                                                  
CONECT   38   37   39   11   84                                             
CONECT   39   38   85   86   87                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  174    0
END

RDKit          3D

87 87  0  0  0  0  0  0  0  0999 V2000
    8.9440   -0.8421   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544   -1.6467   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   -2.2628   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068   -1.8386   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7902   -0.8225    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -0.1701    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    0.1799    3.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.2230    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    0.8783    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.3176    1.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5221    0.2439    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.9736    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.2144    2.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -2.1548    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -2.8943   -0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3209   -1.9345   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3568   -3.0215    0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2350   -1.6682   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -3.3788    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5840    3.4693   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    1.9886   -0.3344 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3810   -2.8576    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -1.8869    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -3.6501   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -2.3329   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -4.6607    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -3.3686    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -3.5271   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -1.1569    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -3.7902    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -3.4298    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -3.4760   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -2.3554   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6527   -2.7489   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9191   -0.9271    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    0.5228   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3208   -0.1948    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    0.6608    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    2.3324    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    1.0773    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0231    1.9207   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    4.1513    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6353    1.7222   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0608    0.7884   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
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 18 19  1  0
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 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 11  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  1
 15 54  1  0
 15 55  1  0
 16 56  1  6
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 18 59  1  0
 19 60  1  6
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 22 63  1  0
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 23 65  1  0
 25 66  1  0
 25 67  1  0
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 26 69  1  0
 27 70  1  1
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 29 73  1  0
 30 74  1  0
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 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  1
 35 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  6
 39 85  1  0
 39 86  1  0
 39 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₄₈O₆

Average Mass

540.7410 Da

Monoisotopic Mass

540.34509 Da

IUPAC Name

(4R,6S,7Z,12R,15Z,18S,19Z,21S,22S)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraen-1-yl]-1-oxacyclodocosa-7,15,19-trien-2-one

Traditional Name

(4R,6S,7Z,12R,15Z,18S,19Z,21S,22S)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraen-1-yl]-1-oxacyclodocosa-7,15,19-trien-2-one

CAS Registry Number

Not Available

SMILES

CC1\C=C/C(O)C\C=C/CCC(O)CC(=C)C\C=C/C(O)CC(O)CC(=O)OC1\C=C\C(\C)=C/C=C\CC=C

InChI Identifier

InChI=1S/C33H48O6/c1-5-6-7-9-13-25(2)18-21-32-27(4)19-20-28(34)15-10-8-11-16-29(35)22-26(3)14-12-17-30(36)23-31(37)24-33(38)39-32/h5,7-10,12-13,17-21,27-32,34-37H,1,3,6,11,14-16,22-24H2,2,4H3/b9-7-,10-8-,17-12-,20-19-,21-18+,25-13-

InChI Key

GXWAJHCYRDABLE-OWMPZIEXSA-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
Cytophaga	NPAtlas	9711247

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	4.62	ALOGPS
logP	4.83	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	165.52 m³·mol⁻¹	ChemAxon
Polarizability	62.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kamigiri K, Tokunaga T, Sugawara T, Nagai K, Shibazaki M, Setiawan B, Rantiatmodjo RM, Morioka M, Suzuki K: YM-32890 A and B, new types of macrolide antibiotics produced by Cytophaga sp. J Antibiot (Tokyo). 1997 Jul;50(7):556-61. doi: 10.7164/antibiotics.50.556. [PubMed:9711247 ]

Showing NP-Card for YM-32890 A (NP0023797)

MOL for NP0023797 (YM-32890 A)

3D MOL for NP0023797 (YM-32890 A)

3D SDF for NP0023797 (YM-32890 A)

3D-SDF for NP0023797 (YM-32890 A)

PDB for NP0023797 (YM-32890 A)

3D PDB for NP0023797 (YM-32890 A)

SMILES for NP0023797 (YM-32890 A)

INCHI for NP0023797 (YM-32890 A)

Structure for NP0023797 (YM-32890 A)

3D Structure for NP0023797 (YM-32890 A)