NP-MRD: Showing NP-Card for VM54339 (NP0023124)

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Record Information

Version

2.0

Created at

2021-01-06 08:14:31 UTC

Updated at

2021-07-15 17:40:53 UTC

NP-MRD ID

NP0023124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

VM54339

Provided By

NPAtlas

Description

VM54339 is found in Streptomyces.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108143D          

 86 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.9895   -4.9236   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.5474    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -4.1201    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -2.2561   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -4.7873    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.7880    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -4.3886   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.8279    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -1.1104    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -0.7823   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    1.0791   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    0.0271   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    1.5993   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    3.0479   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    5.1920   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    5.6799    3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    6.5287    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    5.9313    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    3.5430    3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 15 40  1  0
 10  5  1  0
 39 13  1  0
 40  7  1  0
 36 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  6
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  1
 11 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  1
 14 60  1  0
 14 61  1  0
 15 62  1  1
 16 63  1  0
 16 64  1  0
 17 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  6
 22 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 30 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
M  END


  Mrv1652307042108143D          

 86 89  0  0  0  0            999 V2000
    5.2429   -3.4308    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.1243    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -1.1134   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454   -1.2958   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    0.1460   -0.4021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0339    0.0797    0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.9305   -0.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8276    2.2088   -0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9928    2.4869    0.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9760    1.3481    0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2387    1.7180   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.3441    0.6626 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0008    0.3374    0.8541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4162    0.0855   -0.5824 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7552   -0.7684   -1.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2063   -1.6721   -2.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2938   -3.1097   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -3.7616   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -5.1141   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -3.2178    0.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5925   -2.8065    0.0217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5216   -4.0194    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.8894    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -1.0887    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -0.3726    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    0.8170   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    0.9457   -1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6395    1.9398   -2.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    1.9831    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797    3.0980    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    4.2860    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212    5.3278    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    4.4522    2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    5.7337    2.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    3.3821    2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    2.1491    1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    1.2001    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.9696    3.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.5760    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    0.2245   -1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348   -3.2641    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -3.8923   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -4.0958    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.9887    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -1.2563   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -2.3373   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5361   -0.6227   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3257   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    2.1697   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    3.1056   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.7688    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3752   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    1.1860    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.7355   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505    2.7887   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    1.1385   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    2.2835    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    1.5744    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -0.6084    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -0.4331   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    1.0433   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -1.2710   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.4526   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -1.3096   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -3.7027   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -5.7493   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -5.5927   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -4.9236   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.5474    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -4.1201    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -2.2561   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -4.7873    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.7880    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -4.3886   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.8279    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -1.1104    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -0.7823   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    1.0791   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    0.0271   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    1.5993   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    3.0479   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    5.1920   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    5.6799    3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    6.5287    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    5.9313    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    3.5430    3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 15 40  1  0  0  0  0
 10  5  1  0  0  0  0
 39 13  1  0  0  0  0
 40  7  1  0  0  0  0
 36 29  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
  2 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  6  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  1  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  1  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  1  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 65  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  6  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 77  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 80  1  0  0  0  0
 30 81  1  0  0  0  0
 32 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2C(=C1[H])\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/C([H])([H])[C@@]1([H])O[C@]3(O[C@]([H])(C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[C@@]([H])(OC2=O)C1([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O6/c1-7-23(4)32-24(5)13-14-34(40-32)19-28-17-27(39-34)12-11-22(3)15-21(2)9-8-10-26(20-35)29-18-31(36)25(6)16-30(29)33(37)38-28/h7-11,16,18,21,24,27-28,32,35-36H,12-15,17,19-20H2,1-6H3/b9-8-,22-11-,23-7+,26-10-/t21-,24-,27+,28-,32+,34+/m0/s1

> <INCHI_KEY>
KOPYOPABTFQTRP-HVJYKQPDSA-N

> <FORMULA>
C34H46O6

> <MOLECULAR_WEIGHT>
550.736

> <EXACT_MASS>
550.329439201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.33469661579407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,5S,6S,10'E,12'Z,14'R,16'Z,19'R)-6-[(2E)-but-2-en-2-yl]-7'-hydroxy-10'-(hydroxymethyl)-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-4',6',8',10',12',16'-hexaen-3'-one

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
7.281112252333332

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.96791158369319

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.734764929804024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.828843944484734

> <JCHEM_POLAR_SURFACE_AREA>
85.22

> <JCHEM_REFRACTIVITY>
162.5933

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,5S,6S,10'E,12'Z,14'R,16'Z,19'R)-6-[(2E)-but-2-en-2-yl]-7'-hydroxy-10'-(hydroxymethyl)-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-4',6',8',10',12',16'-hexaen-3'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    5.2429   -3.4308    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.1243    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -1.1134   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1029    0.9305   -0.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8276    2.2088   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    2.4869    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    1.3481    0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2387    1.7180   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.3441    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.3374    0.8541 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2063   -1.6721   -2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5797    3.0980    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    4.2860    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212    5.3278    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    4.4522    2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    5.7337    2.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    3.3821    2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    2.1491    1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    1.2001    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.9696    3.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.5760    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    0.2245   -1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348   -3.2641    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -3.8923   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1130   -1.2563   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -2.3373   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5361   -0.6227   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3257   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    2.1697   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    3.1056   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.7688    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3752   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    1.1860    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.7355   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505    2.7887   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    1.1385   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    2.2835    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    1.5744    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -0.6084    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -0.4331   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    1.0433   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -1.2710   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.4526   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -1.3096   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -3.7027   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -5.7493   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -5.5927   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -4.9236   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.5474    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -4.1201    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -2.2561   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -4.7873    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.7880    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -4.3886   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.8279    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -1.1104    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -0.7823   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    1.0791   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    0.0271   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    1.5993   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    3.0479   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    5.1920   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    5.6799    3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    6.5287    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    5.9313    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    3.5430    3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
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 13 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
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 26 29  1  0
 29 30  2  0
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 31 32  1  0
 31 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 15 40  1  0
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  5 48  1  6
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 34 84  1  0
 34 85  1  0
 35 86  1  0
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       5.243  -3.431   0.566  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.508  -2.124   0.416  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.016  -1.113  -0.269  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.345  -1.296  -0.896  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.286   0.146  -0.402  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.034   0.080   0.238  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.103   0.931  -0.401  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.828   2.209  -0.820  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.993   2.487   0.140  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.976   1.348   0.145  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.239   1.718  -0.599  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.128   1.344   0.663  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.001   0.337   0.854  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.416   0.086  -0.582  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.755  -0.768  -1.100  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.206  -1.672  -2.113  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.294  -3.110  -1.909  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.620  -3.762  -1.232  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.113  -5.114  -1.732  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.160  -3.218   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.592  -2.807   0.022  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.522  -4.019   0.146  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.807  -1.889   1.199  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.890  -1.089   1.291  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.476  -0.373   0.235  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.038   0.817  -0.199  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.865   0.946  -1.684  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.640   1.940  -2.261  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.773   1.983   0.670  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.580   3.098   0.335  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.578   4.286   1.017  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.421   5.328   0.599  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.760   4.452   2.098  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.771   5.734   2.822  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.974   3.382   2.430  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.961   2.149   1.736  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.949   1.200   2.274  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.153   0.970   3.538  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.926   0.576   1.734  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.643   0.225  -1.481  0.00  0.00           O+0
HETATM   41  H   UNK     0       6.235  -3.264   1.036  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.358  -3.892  -0.440  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.639  -4.096   1.180  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.523  -1.989   0.880  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.113  -1.256  -0.100  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.423  -2.337  -1.329  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.536  -0.623  -1.745  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.146   0.326  -1.504  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.179   2.170  -1.862  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.181   3.106  -0.722  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.625   2.769   1.128  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.508   3.375  -0.278  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.276   1.186   1.204  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.120   1.736  -1.685  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.450   2.789  -0.303  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.078   1.139  -0.213  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.652   2.284   0.326  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.674   1.574   1.593  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.597  -0.608   1.142  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.329  -0.433  -0.744  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.508   1.043  -1.150  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.312  -1.271  -0.277  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.819  -1.453  -3.050  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.808  -1.310  -2.476  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.141  -3.703  -2.327  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.441  -5.749  -0.892  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.330  -5.593  -2.352  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.990  -4.924  -2.380  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.508  -2.547   0.570  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.156  -4.120   0.727  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.926  -2.256  -0.875  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.947  -4.787   0.705  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.405  -3.788   0.766  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.755  -4.389  -0.850  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.122  -1.828   2.030  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.313  -1.110   2.293  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.412  -0.782  -0.301  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.780   1.079  -1.912  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.156   0.027  -2.240  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.503   1.599  -2.586  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.260   3.048  -0.539  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.009   5.192  -0.185  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.451   5.680   3.682  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.040   6.529   2.102  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.711   5.931   3.141  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.338   3.543   3.325  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   45   46   47                                             
CONECT    5    3    6   10   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   12   40                                             
CONECT    8    7    9   49   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11    5   53                                             
CONECT   11   10   54   55   56                                             
CONECT   12    7   13   57   58                                             
CONECT   13   12   14   39   59                                             
CONECT   14   13   15   60   61                                             
CONECT   15   14   16   40   62                                             
CONECT   16   15   17   63   64                                             
CONECT   17   16   18   65                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   66   67   68                                             
CONECT   20   18   21   69   70                                             
CONECT   21   20   22   23   71                                             
CONECT   22   21   72   73   74                                             
CONECT   23   21   24   75                                                  
CONECT   24   23   25   76                                                  
CONECT   25   24   26   77                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28   78   79                                             
CONECT   28   27   80                                                       
CONECT   29   26   30   36                                                  
CONECT   30   29   31   81                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   82                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33   83   84   85                                             
CONECT   35   33   36   86                                                  
CONECT   36   35   37   29                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   13                                                       
CONECT   40   15    7                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆O₆

Average Mass

550.7360 Da

Monoisotopic Mass

550.32944 Da

IUPAC Name

(1'S,2R,5S,6S,10'E,12'Z,14'R,16'Z,19'R)-6-[(2E)-but-2-en-2-yl]-7'-hydroxy-10'-(hydroxymethyl)-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-4',6',8',10',12',16'-hexaen-3'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)/C[C@@H](C)\C=C/C=C(CO)\C3=CC(O)=C(C)C=C3C(=O)O1)O2

InChI Identifier

InChI=1S/C34H46O6/c1-7-23(4)32-24(5)13-14-34(40-32)19-28-17-27(39-34)12-11-22(3)15-21(2)9-8-10-26(20-35)29-18-31(36)25(6)16-30(29)33(37)38-28/h7-11,16,18,21,24,27-28,32,35-36H,12-15,17,19-20H2,1-6H3/b9-8-,22-11-,23-7+,26-10-/t21-,24-,27+,28-,32+,34+/m0/s1

InChI Key

KOPYOPABTFQTRP-HVJYKQPDSA-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
Streptomyces	NPAtlas	8626244

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	6.37	ALOGPS
logP	7.28	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	162.59 m³·mol⁻¹	ChemAxon
Polarizability	63.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for VM54339 (NP0023124)

MOL for NP0023124 (VM54339)

3D MOL for NP0023124 (VM54339)

3D SDF for NP0023124 (VM54339)

3D-SDF for NP0023124 (VM54339)

PDB for NP0023124 (VM54339)

3D PDB for NP0023124 (VM54339)

SMILES for NP0023124 (VM54339)

INCHI for NP0023124 (VM54339)

Structure for NP0023124 (VM54339)

3D Structure for NP0023124 (VM54339)