NP-MRD: Showing NP-Card for oxalatrunculin B (NP0038889)

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Record Information

Version

2.0

Created at

2021-06-20 21:27:43 UTC

Updated at

2021-06-30 00:11:55 UTC

NP-MRD ID

NP0038889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oxalatrunculin B

Provided By

JEOL Database JEOL Logo

Description

(4R)-3-hydroxy-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]Heptadeca-4,8-dien-15-yl]-1λ⁶,3-thiazolidine-1,1,2-trione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. oxalatrunculin B is found in Negombata corticata. oxalatrunculin B was first documented in 2007 (Ahmed, S. A., et al.). Based on a literature review very few articles have been published on (4R)-3-hydroxy-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]Heptadeca-4,8-dien-15-yl]-1λ⁶,3-thiazolidine-1,1,2-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123273D          

 59 61  0  0  0  0            999 V2000
    1.5939   -4.8763    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -3.3723    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -2.6640    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -1.2124    2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -0.8042    3.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.4339    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.9823    1.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7615    1.2887    2.9453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5468    0.9684    2.2319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7490    1.1237    3.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0674    0.5993    2.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0425   -0.8451    2.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4687   -1.2991    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.8333    2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -2.8134    2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -3.2389    1.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3313   -2.8161    0.8542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6948    1.8480    1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.6760    0.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1493    0.3989   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    2.7757   -0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0236    4.1980   -0.4105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7054    4.6060   -0.1957 S   0  0  1  0  0  6  0  0  0  0  0  0
   -2.1067    4.3686    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    5.8643   -0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    3.3066   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    3.1500   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    2.5842   -1.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.4788   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.7604    0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7316   -5.3579    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -5.2158    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -5.2328    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -3.2105    3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    1.2943    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    0.6951    3.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    2.3495    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.0596    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    0.6017    4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    2.1836    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    1.2770    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    0.6750    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4706   -2.2942    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7883   -2.8498    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -4.3298    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -3.1392   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4455    1.3933   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 18  1  0  0  0  0
 15 14  2  0  0  0  0
 19 20  1  6  0  0  0
 14 12  1  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
  6  4  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  0  0  0  0
  4  3  1  0  0  0  0
 19 30  1  0  0  0  0
  3  2  2  0  0  0  0
 30  7  1  0  0  0  0
 28 26  1  0  0  0  0
 23 26  1  6  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  2  0  0  0  0
  7  8  1  0  0  0  0
 28 29  1  0  0  0  0
  2 17  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 17 16  1  0  0  0  0
 21 54  1  6  0  0  0
  7  6  1  0  0  0  0
 12 13  1  0  0  0  0
 16 15  1  0  0  0  0
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 13 46  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
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    3.0085   -0.8042    3.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.4339    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.9823    1.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3909   -1.8333    2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123273D          

 59 61  0  0  0  0            999 V2000
    1.5939   -4.8763    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -3.3723    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -2.6640    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -1.2124    2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -0.8042    3.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.4339    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.9823    1.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0236    4.1980   -0.4105 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1067    4.3686    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3356    3.3066   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    3.1500   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    2.5842   -1.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.4788   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.7604    0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7316   -5.3579    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -5.2158    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -5.2328    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -3.2105    3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    1.2943    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    0.6951    3.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    2.3495    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.0596    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    0.6017    4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    2.1836    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    1.2770    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    0.6750    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.8163    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.2942    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.6082    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.3436    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -1.7120    4.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -3.4165    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -2.8498    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -4.3298    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -3.1392   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -1.7320    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    0.5034   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    2.6829   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    4.8989   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    4.3473    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.5051   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    2.8029    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3933   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 18  1  0  0  0  0
 15 14  2  0  0  0  0
 19 20  1  6  0  0  0
 14 12  1  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
  6  4  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  0  0  0  0
  4  3  1  0  0  0  0
 19 30  1  0  0  0  0
  3  2  2  0  0  0  0
 30  7  1  0  0  0  0
 28 26  1  0  0  0  0
 23 26  1  6  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  2  0  0  0  0
  7  8  1  0  0  0  0
 28 29  1  0  0  0  0
  2 17  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 17 16  1  0  0  0  0
 21 54  1  6  0  0  0
  7  6  1  0  0  0  0
 12 13  1  0  0  0  0
 16 15  1  0  0  0  0
  4  5  2  0  0  0  0
  9 38  1  6  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
  7 35  1  1  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
 20 53  1  0  0  0  0
  3 34  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 15 48  1  0  0  0  0
 14 47  1  0  0  0  0
 12 43  1  6  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 29 57  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[S](=O)(=O)C([H])([H])[C@@]1([H])[C@]1(O[H])O[C@@]2([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO8S/c1-13-5-3-4-6-14(2)9-18(22)28-16-10-15(8-7-13)29-20(24,11-16)17-12-30(26,27)19(23)21(17)25/h3,5,9,13,15-17,24-25H,4,6-8,10-12H2,1-2H3/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1

> <INCHI_KEY>
IBVAIJGYBYPIEI-JRIKCGFMSA-N

> <FORMULA>
C20H29NO8S

> <MOLECULAR_WEIGHT>
443.51

> <EXACT_MASS>
443.161388072

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.287518009120454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-3-hydroxy-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1lambda6,3-thiazolidine-1,1,2-trione

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.4389104269999997

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.436298419622489

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2169438357406275

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3676936493334235

> <JCHEM_POLAR_SURFACE_AREA>
130.44

> <JCHEM_REFRACTIVITY>
107.95200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-3-hydroxy-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1lambda6,3-thiazolidine-1,1,2-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
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    1.4591   -3.3723    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -2.6640    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -1.2124    2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -0.8042    3.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.4339    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.9823    1.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7615    1.2887    2.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    0.9684    2.2319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7490    1.1237    3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.5993    2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -0.8451    2.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4687   -1.2991    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.8333    2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -2.8134    2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -3.2389    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -2.8161    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.8480    1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.6760    0.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1493    0.3989   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    2.7757   -0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0236    4.1980   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    4.6060   -0.1957 S   0  0  1  0  0  6  0  0  0  0  0  0
   -2.1067    4.3686    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    5.8643   -0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    3.3066   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    3.1500   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    2.5842   -1.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.4788   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.7604    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -5.3579    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -5.2158    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -5.2328    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -3.2105    3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    1.2943    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    0.6951    3.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    2.3495    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.0596    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    0.6017    4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    2.1836    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    1.2770    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    0.6750    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.8163    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.2942    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.6082    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.3436    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -1.7120    4.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -3.4165    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -2.8498    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -4.3298    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -3.1392   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -1.7320    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    0.5034   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    2.6829   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    4.8989   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    4.3473    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.5051   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    2.8029    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3933   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 18  1  0
 15 14  2  0
 19 20  1  6
 14 12  1  0
  9  8  1  0
 12 11  1  0
 11 10  1  0
  6  4  1  0
  9 10  1  0
 18 19  1  0
 19 21  1  0
 21 28  1  0
  4  3  1  0
 19 30  1  0
  3  2  2  0
 30  7  1  0
 28 26  1  0
 23 26  1  6
 23 22  1  0
 22 21  1  0
  2  1  1  0
 26 27  2  0
  7  8  1  0
 28 29  1  0
  2 17  1  0
 23 24  2  0
 23 25  2  0
 17 16  1  0
 21 54  1  6
  7  6  1  0
 12 13  1  0
 16 15  1  0
  4  5  2  0
  9 38  1  6
 30 58  1  0
 30 59  1  0
  7 35  1  1
  8 36  1  0
  8 37  1  0
 20 53  1  0
  3 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 17 51  1  0
 17 52  1  0
 16 49  1  0
 16 50  1  0
 15 48  1  0
 14 47  1  0
 12 43  1  6
 11 41  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
 22 55  1  0
 22 56  1  0
 29 57  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.594  -4.876   1.648  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.459  -3.372   1.701  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.333  -2.664   2.448  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.469  -1.212   2.709  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.009  -0.804   3.729  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.977  -0.434   1.719  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.921   0.982   1.996  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.762   1.289   2.945  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.547   0.968   2.232  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.749   1.124   3.163  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.067   0.599   2.568  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.042  -0.845   2.006  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.469  -1.299   1.685  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.391  -1.833   2.951  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.526  -2.813   2.630  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.094  -3.239   1.251  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.331  -2.816   0.854  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.695   1.848   1.117  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.298   1.676   0.113  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.149   0.399  -0.501  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.053   2.776  -0.970  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.024   4.198  -0.411  0.00  0.00           C+0
HETATM   23  S   UNK     0      -1.705   4.606  -0.196  0.00  0.00           S+0
HETATM   24  O   UNK     0      -2.107   4.369   1.175  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.957   5.864  -0.873  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.336   3.307  -1.220  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.506   3.150  -1.537  0.00  0.00           O+0
HETATM   28  N   UNK     0      -1.250   2.584  -1.624  0.00  0.00           N+0
HETATM   29  O   UNK     0      -1.400   1.479  -2.473  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.731   1.760   0.685  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.732  -5.358   2.119  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.661  -5.216   0.610  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.491  -5.233   2.165  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.071  -3.211   3.033  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.874   1.294   2.442  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.841   0.695   3.862  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.792   2.349   3.223  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.518  -0.060   1.874  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.556   0.602   4.108  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.890   2.184   3.410  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.386   1.277   1.764  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.836   0.675   3.349  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.489  -0.816   1.060  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.471  -2.294   1.226  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.945  -0.608   0.981  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.090  -1.344   2.587  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.643  -1.712   4.005  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.124  -3.417   3.444  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.788  -2.850   0.497  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.191  -4.330   1.188  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.505  -3.139  -0.181  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.357  -1.732   0.815  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.521   0.503  -1.206  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.820   2.683  -1.749  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.418   4.899  -1.154  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.547   4.347   0.535  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.357   1.505  -2.703  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.985   2.803   0.903  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.446   1.393  -0.063  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1   17                                                  
CONECT    3    4    2   34                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7   30    8    6   35                                             
CONECT    8    9    7   36   37                                             
CONECT    9   18    8   10   38                                             
CONECT   10   11    9   39   40                                             
CONECT   11   12   10   41   42                                             
CONECT   12   14   11   13   43                                             
CONECT   13   12   44   45   46                                             
CONECT   14   15   12   47                                                  
CONECT   15   14   16   48                                                  
CONECT   16   17   15   49   50                                             
CONECT   17    2   16   51   52                                             
CONECT   18    9   19                                                       
CONECT   19   20   18   21   30                                             
CONECT   20   19   53                                                       
CONECT   21   19   28   22   54                                             
CONECT   22   23   21   55   56                                             
CONECT   23   26   22   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   28   23   27                                                  
CONECT   27   26                                                            
CONECT   28   21   26   29                                                  
CONECT   29   28   57                                                       
CONECT   30   19    7   58   59                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

RDKit          3D

59 61  0  0  0  0  0  0  0  0999 V2000
    1.5939   -4.8763    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -3.3723    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -2.6640    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -1.2124    2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -0.8042    3.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.4339    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.9823    1.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7615    1.2887    2.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    0.9684    2.2319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7490    1.1237    3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.5993    2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -0.8451    2.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4687   -1.2991    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.8333    2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -2.8134    2.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -3.2389    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -2.8161    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.8480    1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.6760    0.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1493    0.3989   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    2.7757   -0.9703 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0236    4.1980   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    4.6060   -0.1957 S   0  0  1  0  0  6  0  0  0  0  0  0
   -2.1067    4.3686    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    5.8643   -0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    3.3066   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    3.1500   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    2.5842   -1.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.4788   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.7604    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -5.3579    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -5.2158    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -5.2328    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -3.2105    3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    1.2943    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    0.6951    3.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    2.3495    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.0596    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    0.6017    4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    2.1836    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    1.2770    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    0.6750    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.8163    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.2942    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.6082    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.3436    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -1.7120    4.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -3.4165    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -2.8498    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -4.3298    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -3.1392   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -1.7320    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    0.5034   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    2.6829   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    4.8989   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    4.3473    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.5051   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    2.8029    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3933   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 18  1  0
 15 14  2  0
 19 20  1  6
 14 12  1  0
  9  8  1  0
 12 11  1  0
 11 10  1  0
  6  4  1  0
  9 10  1  0
 18 19  1  0
 19 21  1  0
 21 28  1  0
  4  3  1  0
 19 30  1  0
  3  2  2  0
 30  7  1  0
 28 26  1  0
 23 26  1  6
 23 22  1  0
 22 21  1  0
  2  1  1  0
 26 27  2  0
  7  8  1  0
 28 29  1  0
  2 17  1  0
 23 24  2  0
 23 25  2  0
 17 16  1  0
 21 54  1  6
  7  6  1  0
 12 13  1  0
 16 15  1  0
  4  5  2  0
  9 38  1  6
 30 58  1  0
 30 59  1  0
  7 35  1  1
  8 36  1  0
  8 37  1  0
 20 53  1  0
  3 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 17 51  1  0
 17 52  1  0
 16 49  1  0
 16 50  1  0
 15 48  1  0
 14 47  1  0
 12 43  1  6
 11 41  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
 22 55  1  0
 22 56  1  0
 29 57  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₉NO₈S

Average Mass

443.5100 Da

Monoisotopic Mass

443.16139 Da

IUPAC Name

(4R)-3-hydroxy-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1lambda6,3-thiazolidine-1,1,2-trione

Traditional Name

(4R)-3-hydroxy-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1lambda6,3-thiazolidine-1,1,2-trione

CAS Registry Number

Not Available

SMILES

[H]ON1C(=O)[S](=O)(=O)C([H])([H])[C@@]1([H])[C@]1(O[H])O[C@@]2([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C20H29NO8S/c1-13-5-3-4-6-14(2)9-18(22)28-16-10-15(8-7-13)29-20(24,11-16)17-12-30(26,27)19(23)21(17)25/h3,5,9,13,15-17,24-25H,4,6-8,10-12H2,1-2H3/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1

InChI Key

IBVAIJGYBYPIEI-JRIKCGFMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Negombata corticata	JEOL database	Ahmed, S. A., et al, Org. Lett. 9, 4773 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Oxane
Sulfone
Thiazolidine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
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	1.56	ALOGPS
logP	2.44	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.22	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.44 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	107.95 m³·mol⁻¹	ChemAxon
Polarizability	43.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

29213762

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23727610

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ahmed, S. A., et al. (2007). Ahmed, S. A., et al, Org. Lett. 9, 4773 (2007). Org. Lett..

Showing NP-Card for oxalatrunculin B (NP0038889)

MOL for NP0038889 (oxalatrunculin B)

3D MOL for NP0038889 (oxalatrunculin B)

3D SDF for NP0038889 (oxalatrunculin B)

3D-SDF for NP0038889 (oxalatrunculin B)

PDB for NP0038889 (oxalatrunculin B)

3D PDB for NP0038889 (oxalatrunculin B)

SMILES for NP0038889 (oxalatrunculin B)

INCHI for NP0038889 (oxalatrunculin B)

Structure for NP0038889 (oxalatrunculin B)

3D Structure for NP0038889 (oxalatrunculin B)