NP-MRD: Showing NP-Card for Milolide A (NP0025755)

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Record Information

Version

1.0

Created at

2021-06-19 17:47:40 UTC

Updated at

2021-06-29 23:50:53 UTC

NP-MRD ID

NP0025755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Milolide A

Provided By

JEOL Database JEOL Logo

Description

Milolide A is found in Braiareum stechei and Briareum stechei. It was first documented in 2021 (PMID: 34125202). Based on a literature review a significant number of articles have been published on Milolide A (PMID: 34122252) (PMID: 34100190) (PMID: 34098671) (PMID: 34098168) (PMID: 34092268) (PMID: 34077866).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119473D          

 78 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.1210    2.2389    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    2.9442    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    2.3717    3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.2112    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  6
 29 28  1  0
 23 24  1  0
 28 23  1  0
 12 13  1  0
 23 21  1  0
 21 22  1  0
 21 20  2  0
 39 40  1  0
 20 19  1  0
  9 10  1  1
  7  9  1  0
 11 51  1  1
  7  8  1  0
 17 18  1  1
  9  8  1  0
 37 38  2  0
 11 12  1  0
  5  4  1  0
 29 34  1  0
 29 30  1  0
  6  5  1  0
 30 31  1  0
 19 17  1  0
 31 33  2  0
  9 11  1  0
 31 32  1  0
 34  5  1  0
 24 25  1  0
 34 11  1  0
 25 26  1  0
 25 27  2  0
  6  7  1  0
 13 14  1  0
 17 39  1  0
 14 15  1  0
 39 37  1  0
 14 16  2  0
 37 36  1  0
  4  2  1  0
  2  1  1  0
 17 12  1  0
  2  3  2  0
 19 36  1  0
  6 45  1  0
  6 46  1  0
  5 44  1  6
 12 52  1  6
 29 68  1  6
 28 66  1  0
 28 67  1  0
 23 62  1  1
 20 58  1  0
  7 47  1  1
 19 57  1  6
 39 75  1  6
 35 72  1  0
 35 73  1  0
 35 74  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 18 56  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306192119473D          

 78 81  0  0  0  0            999 V2000
    4.3793   -4.0063    1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -4.1797    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -5.0330   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -3.2484    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -3.2702   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3383   -4.3377    0.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3385   -3.9405    1.4642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5612   -3.2282    1.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.4785    1.8743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6511   -2.2196    3.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.3293    0.9932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9822   -0.1387    0.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3232   -0.6553    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.5630   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -1.3015    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    0.0425   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    1.1377    1.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9052    0.7843    3.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    1.9257    1.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6812    1.5369    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    1.1035    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    0.7832    2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    0.8857    0.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8136    1.9013   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    2.1362   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    3.3148   -2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    1.5023   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -0.5576   -0.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7336   -0.7904   -0.9369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1626   -1.2556   -2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4360   -3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -1.0555   -4.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.6448   -3.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -1.8523   -0.3808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4121   -2.0073   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    3.2858    1.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    3.4977    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    4.5956    1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    2.2175    1.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1702    2.1726    2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -4.1142    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -3.0258    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499   -4.7777    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -3.5627   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -5.2928    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -4.5268   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -4.7184    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -3.1473    3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.5707    3.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -1.7598    3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -0.9332    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.2310   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -1.1641   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -2.3683    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.9054    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    0.3054    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    1.9250    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.6486    3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -0.2549    2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    0.9113    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    1.4415    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    1.0099    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    3.2908   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    4.2381   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.2710   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.8834   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -1.1799    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.1564   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -2.0032   -4.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.2091   -4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -0.3832   -5.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -2.4868   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -1.0444   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -2.6165   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    2.2389    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    2.9442    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    2.3717    3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.2112    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  6  0  0  0
 29 28  1  0  0  0  0
 23 24  1  0  0  0  0
 28 23  1  0  0  0  0
 12 13  1  0  0  0  0
 23 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 20  2  0  0  0  0
 39 40  1  0  0  0  0
 20 19  1  0  0  0  0
  9 10  1  1  0  0  0
  7  9  1  0  0  0  0
 11 51  1  1  0  0  0
  7  8  1  0  0  0  0
 17 18  1  1  0  0  0
  9  8  1  0  0  0  0
 37 38  2  0  0  0  0
 11 12  1  0  0  0  0
  5  4  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  1  0  0  0  0
  6  5  1  0  0  0  0
 30 31  1  0  0  0  0
 19 17  1  0  0  0  0
 31 33  2  0  0  0  0
  9 11  1  0  0  0  0
 31 32  1  0  0  0  0
 34  5  1  0  0  0  0
 24 25  1  0  0  0  0
 34 11  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 17 39  1  0  0  0  0
 14 15  1  0  0  0  0
 39 37  1  0  0  0  0
 14 16  2  0  0  0  0
 37 36  1  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
 17 12  1  0  0  0  0
  2  3  2  0  0  0  0
 19 36  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 44  1  6  0  0  0
 12 52  1  6  0  0  0
 29 68  1  6  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 23 62  1  1  0  0  0
 20 58  1  0  0  0  0
  7 47  1  1  0  0  0
 19 57  1  6  0  0  0
 39 75  1  6  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 18 56  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  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
M  END
> <DATABASE_ID>
NP0025755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])O[C@]3(C([H])([H])[H])[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O12/c1-12-9-22-28(34,13(2)25(33)39-22)24(38-17(6)32)23-26(7,19(36-15(4)30)10-18(12)35-14(3)29)20(37-16(5)31)11-21-27(23,8)40-21/h9,13,18-24,34H,10-11H2,1-8H3/b12-9-/t13-,18+,19+,20-,21-,22-,23+,24+,26-,27-,28-/m0/s1

> <INCHI_KEY>
UTNGWDZAQOPXQZ-NNQRAWKOSA-N

> <FORMULA>
C28H38O12

> <MOLECULAR_WEIGHT>
566.6

> <EXACT_MASS>
566.236326664

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.94496942304416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4R,7S,8Z,10R,12R,13S,14S,16S,18R)-2,10,12-tris(acetyloxy)-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0^{3,7}.0^{16,18}]octadec-8-en-14-yl acetate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.1188758773333321

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.355348775005059

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9555704458127883

> <JCHEM_POLAR_SURFACE_AREA>
164.26

> <JCHEM_REFRACTIVITY>
133.4237

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R,7S,8Z,10R,12R,13S,14S,16S,18R)-2,10,12-tris(acetyloxy)-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0^{3,7}.0^{16,18}]octadec-8-en-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    4.3793   -4.0063    1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -4.1797    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -5.0330   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -3.2484    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -3.2702   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3383   -4.3377    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   -3.9405    1.4642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5612   -3.2282    1.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.4785    1.8743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6511   -2.2196    3.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.3293    0.9932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9822   -0.1387    0.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3232   -0.6553    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.5630   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -1.3015    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    0.0425   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    1.1377    1.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9052    0.7843    3.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    1.9257    1.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6812    1.5369    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    1.1035    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    0.7832    2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    0.8857    0.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8136    1.9013   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    2.1362   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    3.3148   -2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    1.5023   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -0.5576   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.7904   -0.9369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1626   -1.2556   -2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4360   -3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -1.0555   -4.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.6448   -3.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -1.8523   -0.3808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4121   -2.0073   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    3.2858    1.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    3.4977    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    4.5956    1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    2.2175    1.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1702    2.1726    2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -4.1142    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -3.0258    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499   -4.7777    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -3.5627   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -5.2928    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -4.5268   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -4.7184    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -3.1473    3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.5707    3.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -1.7598    3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -0.9332    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.2310   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -1.1641   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -2.3683    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.9054    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    0.3054    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    1.9250    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.6486    3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -0.2549    2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    0.9113    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    1.4415    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    1.0099    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    3.2908   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    4.2381   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.2710   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.8834   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -1.1799    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.1564   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -2.0032   -4.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.2091   -4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -0.3832   -5.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -2.4868   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -1.0444   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -2.6165   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    2.2389    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    2.9442    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    2.3717    3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.2112    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  6
 29 28  1  0
 23 24  1  0
 28 23  1  0
 12 13  1  0
 23 21  1  0
 21 22  1  0
 21 20  2  0
 39 40  1  0
 20 19  1  0
  9 10  1  1
  7  9  1  0
 11 51  1  1
  7  8  1  0
 17 18  1  1
  9  8  1  0
 37 38  2  0
 11 12  1  0
  5  4  1  0
 29 34  1  0
 29 30  1  0
  6  5  1  0
 30 31  1  0
 19 17  1  0
 31 33  2  0
  9 11  1  0
 31 32  1  0
 34  5  1  0
 24 25  1  0
 34 11  1  0
 25 26  1  0
 25 27  2  0
  6  7  1  0
 13 14  1  0
 17 39  1  0
 14 15  1  0
 39 37  1  0
 14 16  2  0
 37 36  1  0
  4  2  1  0
  2  1  1  0
 17 12  1  0
  2  3  2  0
 19 36  1  0
  6 45  1  0
  6 46  1  0
  5 44  1  6
 12 52  1  6
 29 68  1  6
 28 66  1  0
 28 67  1  0
 23 62  1  1
 20 58  1  0
  7 47  1  1
 19 57  1  6
 39 75  1  6
 35 72  1  0
 35 73  1  0
 35 74  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 18 56  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
  1 41  1  0
  1 42  1  0
  1 43  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       4.379  -4.006   1.766  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.379  -4.180   0.665  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.448  -5.033  -0.206  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.391  -3.248   0.787  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.354  -3.270  -0.219  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.338  -4.338   0.201  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.339  -3.941   1.464  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.561  -3.228   1.291  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.481  -2.478   1.874  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.651  -2.220   3.342  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.056  -1.329   0.993  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.982  -0.139   0.791  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.323  -0.655   1.002  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.215  -0.563  -0.021  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.472  -1.302   0.321  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.027   0.043  -1.065  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.826   1.138   1.688  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.905   0.784   3.075  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.468   1.926   1.378  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.681   1.537   2.172  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.887   1.103   1.752  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.946   0.783   2.786  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.352   0.886   0.315  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.814   1.901  -0.534  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.500   2.136  -1.686  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.917   3.315  -2.404  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.474   1.502  -2.069  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.040  -0.558  -0.141  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.734  -0.790  -0.937  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.163  -1.256  -2.250  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.954  -0.436  -3.316  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.520  -1.056  -4.556  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.384   0.645  -3.279  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.688  -1.852  -0.381  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.412  -2.007  -1.482  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.190   3.286   1.728  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.149   3.498   1.678  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.664   4.596   1.823  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.887   2.217   1.384  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.170   2.173   2.208  0.00  0.00           C+0
HETATM   41  H   UNK     0       3.886  -4.114   2.736  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.855  -3.026   1.684  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.150  -4.778   1.681  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.795  -3.563  -1.181  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.848  -5.293   0.374  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.397  -4.527  -0.589  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.317  -4.718   2.216  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.610  -3.147   3.924  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.144  -1.571   3.722  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.622  -1.760   3.546  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.901  -0.933   1.559  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.884   0.231  -0.233  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.201  -1.164  -0.483  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.259  -2.368   0.421  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.898  -0.905   1.246  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.745   0.305   3.205  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.654   1.925   0.303  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.529   1.649   3.248  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.278  -0.255   2.684  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.583   0.911   3.812  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.811   1.442   2.658  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.444   1.010   0.330  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.231   3.291  -3.451  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.268   4.238  -1.938  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.825   3.271  -2.379  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.887  -0.883  -0.759  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.087  -1.180   0.751  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.200   0.156  -1.042  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.015  -2.003  -4.760  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.595  -1.209  -4.435  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.357  -0.383  -5.403  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.319  -2.487  -1.105  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.705  -1.044  -1.910  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.053  -2.616  -2.320  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.121   2.239   0.313  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.868   2.944   1.864  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.979   2.372   3.269  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.681   1.211   2.128  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    4    6   34   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    9    8    6   47                                             
CONECT    8    7    9                                                       
CONECT    9   10    7    8   11                                             
CONECT   10    9   48   49   50                                             
CONECT   11   51   12    9   34                                             
CONECT   12   13   11   17   52                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   53   54   55                                             
CONECT   16   14                                                            
CONECT   17   18   19   39   12                                             
CONECT   18   17   56                                                       
CONECT   19   20   17   36   57                                             
CONECT   20   21   19   58                                                  
CONECT   21   23   22   20                                                  
CONECT   22   21   59   60   61                                             
CONECT   23   24   28   21   62                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   63   64   65                                             
CONECT   27   25                                                            
CONECT   28   29   23   66   67                                             
CONECT   29   28   34   30   68                                             
CONECT   30   29   31                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31   69   70   71                                             
CONECT   33   31                                                            
CONECT   34   35   29    5   11                                             
CONECT   35   34   72   73   74                                             
CONECT   36   37   19                                                       
CONECT   37   38   39   36                                                  
CONECT   38   37                                                            
CONECT   39   40   17   37   75                                             
CONECT   40   39   76   77   78                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    4.3793   -4.0063    1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -4.1797    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -5.0330   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -3.2484    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -3.2702   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3383   -4.3377    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   -3.9405    1.4642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5612   -3.2282    1.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.4785    1.8743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6511   -2.2196    3.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.3293    0.9932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9822   -0.1387    0.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3232   -0.6553    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.5630   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -1.3015    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    0.0425   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    1.1377    1.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9052    0.7843    3.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    1.9257    1.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6812    1.5369    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    1.1035    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    0.7832    2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    0.8857    0.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8136    1.9013   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    2.1362   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    3.3148   -2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    1.5023   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -0.5576   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.7904   -0.9369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1626   -1.2556   -2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4360   -3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -1.0555   -4.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.6448   -3.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -1.8523   -0.3808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4121   -2.0073   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    3.2858    1.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    3.4977    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    4.5956    1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    2.2175    1.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1702    2.1726    2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -4.1142    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -3.0258    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499   -4.7777    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -3.5627   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -5.2928    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -4.5268   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -4.7184    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -3.1473    3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.5707    3.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -1.7598    3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -0.9332    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.2310   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -1.1641   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -2.3683    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.9054    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    0.3054    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    1.9250    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.6486    3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -0.2549    2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    0.9113    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    1.4415    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    1.0099    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    3.2908   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    4.2381   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.2710   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.8834   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -1.1799    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.1564   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -2.0032   -4.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.2091   -4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -0.3832   -5.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -2.4868   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -1.0444   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -2.6165   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    2.2389    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    2.9442    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    2.3717    3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.2112    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  6
 29 28  1  0
 23 24  1  0
 28 23  1  0
 12 13  1  0
 23 21  1  0
 21 22  1  0
 21 20  2  0
 39 40  1  0
 20 19  1  0
  9 10  1  1
  7  9  1  0
 11 51  1  1
  7  8  1  0
 17 18  1  1
  9  8  1  0
 37 38  2  0
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  5  4  1  0
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  6  5  1  0
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 19 17  1  0
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  6  7  1  0
 13 14  1  0
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  4  2  1  0
  2  1  1  0
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  2  3  2  0
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  5 44  1  6
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 32 69  1  0
 32 70  1  0
 32 71  1  0
 26 63  1  0
 26 64  1  0
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 15 55  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₁₂

Average Mass

566.6000 Da

Monoisotopic Mass

566.23633 Da

IUPAC Name

(1S,2R,3S,4R,7S,8Z,10R,12R,13S,14S,16S,18R)-2,10,12-tris(acetyloxy)-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0^{3,7}.0^{16,18}]octadec-8-en-14-yl acetate

Traditional Name

(1S,2R,3S,4R,7S,8Z,10R,12R,13S,14S,16S,18R)-2,10,12-tris(acetyloxy)-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0^{3,7}.0^{16,18}]octadec-8-en-14-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])O[C@]3(C([H])([H])[H])[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C28H38O12/c1-12-9-22-28(34,13(2)25(33)39-22)24(38-17(6)32)23-26(7,19(36-15(4)30)10-18(12)35-14(3)29)20(37-16(5)31)11-21-27(23,8)40-21/h9,13,18-24,34H,10-11H2,1-8H3/b12-9-/t13-,18+,19+,20-,21-,22-,23+,24+,26-,27-,28-/m0/s1

InChI Key

UTNGWDZAQOPXQZ-NNQRAWKOSA-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
Braiareum stechei	-	KNApSAcK
Briareum stechei	JEOL database	Kwak, J. H., et al, J. Nat. Prod. 64, 754 (2001)

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

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Pentacarboxylic acid or derivatives
Oxepane
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	2.02	ALOGPS
logP	0.12	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	164.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.42 m³·mol⁻¹	ChemAxon
Polarizability	55.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10478593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21776111

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stevens D, Harrison SL, Kolamunnage-Dona R, Lip GYH, Lane DA: The Atrial Fibrillation Better Care pathway for managing atrial fibrillation: a review. Europace. 2021 Jun 14. pii: 6298528. doi: 10.1093/europace/euab092. [PubMed:34125202 ]
Goldberg AE, Lee C: Accessibility and Historical Change: An Emergent Cluster Led Uncles and Aunts to Become Aunts and Uncles. Front Psychol. 2021 May 26;12:662884. doi: 10.3389/fpsyg.2021.662884. eCollection 2021. [PubMed:34122252 ]
Arumugam S, Abul Asan Sathali MS, Ramaiah S, Krishnan G: Diversification of Dawkinsia filamentosa (Valenciennes, 1844) and their growth conditions by the impact of toxic metals in the river Tamiraparani. Ecotoxicology. 2021 Aug;30(6):1043-1055. doi: 10.1007/s10646-021-02427-0. Epub 2021 Jun 7. [PubMed:34100190 ]
Wang C, Li H, Zhao Y, Cheng R, Shi XX, Gao JH, Ren XY: [Study on the effect of antibiotics application in perioperative period on carotid artery and serum interleukin-6 in periodontitis rats with hyperlipidemia or diabetes]. Zhonghua Kou Qiang Yi Xue Za Zhi. 2021 Jun 9;56(6):557-564. doi: 10.3760/cma.j.cn112144-20210131-00051. [PubMed:34098671 ]
Somfai T, Hirao Y: Vitrification of immature bovine oocytes in protein-free media: The impact of the cryoprotectant treatment protocol, base medium, and ovary storage. Theriogenology. 2021 May 28;172:47-54. doi: 10.1016/j.theriogenology.2021.05.029. [PubMed:34098168 ]
Nehgme V, Rios P, Acevedo V, Alvarez P: Cardiac abnormalities determined by tissue Doppler imaging and arrhythmias in adolescents with anorexia nervosa. Cardiol Young. 2021 Jun 7:1-4. doi: 10.1017/S1047951121001852. [PubMed:34092268 ]
Baker S, Xiang W, Atkinson I: A hybrid neural network for continuous and non-invasive estimation of blood pressure from raw electrocardiogram and photoplethysmogram waveforms. Comput Methods Programs Biomed. 2021 Aug;207:106191. doi: 10.1016/j.cmpb.2021.106191. Epub 2021 May 21. [PubMed:34077866 ]
Cohen CD, De Blasio MJ, Lee MKS, Farrugia GE, Prakoso D, Krstevski C, Deo M, Donner DG, Kiriazis H, Flynn MC, Gaynor TL, Murphy AJ, Drummond GR, Pinto AR, Ritchie RH: Diastolic dysfunction in a pre-clinical model of diabetes is associated with changes in the cardiac non-myocyte cellular composition. Cardiovasc Diabetol. 2021 Jun 1;20(1):116. doi: 10.1186/s12933-021-01303-9. [PubMed:34074290 ]
Lee JH, Kim J, Sun BJ, Jee SJ, Park JH: Effect of Cardiac Rehabilitation on Left Ventricular Diastolic Function in Patients with Acute Myocardial Infarction. J Clin Med. 2021 May 13;10(10). pii: jcm10102088. doi: 10.3390/jcm10102088. [PubMed:34068028 ]
Torres E, Levy PT, El-Khuffash A, Gu H, Hamvas A, Singh GK: Left Ventricle Phenotyping Utilizing Tissue Doppler Imaging in Premature Infants with Varying Severity of Bronchopulmonary Dysplasia. J Clin Med. 2021 May 20;10(10). pii: jcm10102211. doi: 10.3390/jcm10102211. [PubMed:34065264 ]
Kwak, J. H., et al. (2001). Kwak, J. H., et al, J. Nat. Prod. 64, 754 (2001). J. Nat. Prod..

Showing NP-Card for Milolide A (NP0025755)

MOL for NP0025755 (Milolide A)

3D MOL for NP0025755 (Milolide A)

3D SDF for NP0025755 (Milolide A)

3D-SDF for NP0025755 (Milolide A)

PDB for NP0025755 (Milolide A)

3D PDB for NP0025755 (Milolide A)

SMILES for NP0025755 (Milolide A)

INCHI for NP0025755 (Milolide A)

Structure for NP0025755 (Milolide A)

3D Structure for NP0025755 (Milolide A)