NP-MRD: Showing NP-Card for Spliceostatin C (NP0013187)

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Record Information

Version

1.0

Created at

2021-01-05 22:37:56 UTC

Updated at

2021-07-15 17:13:48 UTC

NP-MRD ID

NP0013187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spliceostatin C

Provided By

NPAtlas

Description

Spliceostatin C is found in Burkholderia sp. FERM BP-3421. It was first documented in 2013 (PMID: 23594796). Based on a literature review very few articles have been published on Spliceostatin C (PMID: 25098528) (PMID: 33233740) (PMID: 29943984) (PMID: 27282251) (PMID: 27016602) (PMID: 26202968).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106553D          

 78 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    2.7048   -1.5634    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    1.4749    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    0.6197    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.4761    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 16 35  1  0
 35 36  1  0
 36 37  1  0
 36 12  1  0
 34 23  1  0
 25 27  1  1
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  1
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 33 74  1  0
 36 75  1  1
 37 76  1  0
 37 77  1  0
 37 78  1  0
M  END


  Mrv1652307042106553D          

 78 80  0  0  0  0            999 V2000
    9.0088    0.7653    3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483    1.3445    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1380    2.1043    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    1.1118    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351    1.6741   -0.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7525    0.6355   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    2.6127   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107    2.2611   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.9329   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -0.0201    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    0.6883   -0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.6016   -0.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0877   -1.1964   -1.4511 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2100   -2.3412   -0.9929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8423   -3.2565   -2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -1.7368   -0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0117   -1.3574   -1.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2165   -0.7452   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -1.2424   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -2.4856   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -0.5569   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -0.9425   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027   -0.2066    0.3704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0008   -1.2304    0.6903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0689   -0.4907    1.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8287   -1.1912    2.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7888   -0.2194    2.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6151    0.5912    0.5460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5522    1.3564   -0.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2470    2.6521    0.5239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4485    3.4988    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5153    3.1439   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    4.7482    1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405    0.6552   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -0.5722    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.6259    0.8902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8378    0.5394    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088    1.5593    4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    0.0642    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9235    0.1791    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829    2.3144   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132   -0.3635   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    0.6652   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    0.8575   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    3.6738   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    3.0688   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    1.4625   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -1.3018    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.6511   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -0.4494   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -2.9245   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -3.9735   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -2.7567   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -3.8762   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.5029    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -0.4898   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -2.1277   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.1756   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -2.2392   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -3.0685   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -3.2144   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.3718    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -1.8371   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624    0.2880    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4027   -1.5442   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5916   -2.0882    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5560   -2.2449    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7975   -0.8921    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3242    0.1075   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2004    1.2625    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382    1.6744   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455    2.4447    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    3.1476   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2103    4.9245    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -1.5634    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    1.4749    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    0.6197    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.4761    2.3364 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 12  1  0  0  0  0
 34 23  1  0  0  0  0
 25 27  1  1  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  1  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  1  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  1  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  6  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 33 74  1  0  0  0  0
 36 75  1  1  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C(\[H])=C(\[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@@]2(OC2([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO8/c1-17(6-9-22-14-28(16-34-28)15-23(37-22)13-27(32)33)7-10-25-18(2)12-24(20(4)36-25)29-26(31)11-8-19(3)35-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)(H,32,33)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28+/m0/s1

> <INCHI_KEY>
QPCQVHMOLDTVHX-LYSKETOYSA-N

> <FORMULA>
C28H41NO8

> <MOLECULAR_WEIGHT>
519.635

> <EXACT_MASS>
519.283217284

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.409887795069565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,5S,7S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[(2Z,4S)-4-(acetyloxy)pent-2-enamido]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl]acetic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.2605873333333326

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.70574131989163

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.362700015253923

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14056657350558444

> <JCHEM_POLAR_SURFACE_AREA>
123.69000000000001

> <JCHEM_REFRACTIVITY>
139.08229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,5S,7S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[(2Z,4S)-4-(acetyloxy)pent-2-enamido]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
    9.0088    0.7653    3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483    1.3445    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1380    2.1043    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    1.1118    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351    1.6741   -0.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7525    0.6355   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    2.6127   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107    2.2611   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.9329   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -0.0201    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    0.6883   -0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.6016   -0.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0877   -1.1964   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -2.3412   -0.9929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8423   -3.2565   -2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -1.7368   -0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0117   -1.3574   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -0.7452   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -1.2424   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -2.4856   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -0.5569   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -0.9425   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027   -0.2066    0.3704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0008   -1.2304    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0689   -0.4907    1.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8287   -1.1912    2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888   -0.2194    2.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6151    0.5912    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5522    1.3564   -0.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2470    2.6521    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4485    3.4988    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5153    3.1439   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    4.7482    1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405    0.6552   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -0.5722    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.6259    0.8902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8378    0.5394    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088    1.5593    4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    0.0642    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9235    0.1791    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829    2.3144   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132   -0.3635   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    0.6652   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    0.8575   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    3.6738   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    3.0688   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    1.4625   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -1.3018    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.6511   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -0.4494   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -2.9245   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -3.9735   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -2.7567   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -3.8762   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.5029    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -0.4898   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -2.1277   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.1756   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -2.2392   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -3.0685   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -3.2144   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.3718    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -1.8371   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624    0.2880    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4027   -1.5442   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5916   -2.0882    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5560   -2.2449    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7975   -0.8921    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3242    0.1075   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2004    1.2625    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382    1.6744   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455    2.4447    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    3.1476   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2103    4.9245    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -1.5634    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    1.4749    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    0.6197    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.4761    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 16 35  1  0
 35 36  1  0
 36 37  1  0
 36 12  1  0
 34 23  1  0
 25 27  1  1
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  1
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 33 74  1  0
 36 75  1  1
 37 76  1  0
 37 77  1  0
 37 78  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       9.009   0.765   3.520  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.148   1.345   2.163  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.138   2.104   1.970  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.286   1.112   1.122  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.435   1.674  -0.169  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.752   0.636  -1.201  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.369   2.613  -0.549  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.111   2.261  -0.618  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.619   0.933  -0.335  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.339  -0.020   0.004  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.231   0.688  -0.448  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.698  -0.602  -0.180  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.088  -1.196  -1.451  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.210  -2.341  -0.993  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.842  -3.256  -2.110  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.013  -1.737  -0.297  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.012  -1.357  -1.363  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.216  -0.745  -0.758  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.422  -1.242  -0.879  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.631  -2.486  -1.652  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.541  -0.557  -0.248  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.795  -0.943  -0.291  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.903  -0.207   0.370  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.001  -1.230   0.690  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.069  -0.491   1.421  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.829  -1.191   2.422  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.789  -0.219   2.759  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.615   0.591   0.546  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.552   1.356  -0.162  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.247   2.652   0.524  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.448   3.499   0.547  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.515   3.144  -0.013  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.439   4.748   1.206  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.441   0.655  -0.546  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.351  -0.572   0.392  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.650  -0.626   0.890  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.838   0.539   1.827  0.00  0.00           C+0
HETATM   38  H   UNK     0       8.909   1.559   4.296  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.151   0.064   3.586  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.924   0.179   3.793  0.00  0.00           H+0
HETATM   41  H   UNK     0       9.383   2.314  -0.110  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.913  -0.364  -0.760  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.000   0.665  -2.018  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.725   0.858  -1.742  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.616   3.674  -0.795  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.416   3.069  -0.917  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.603   1.462  -0.729  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.508  -1.302   0.109  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.898  -1.651  -2.077  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.528  -0.449  -2.029  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.816  -2.925  -0.262  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.090  -3.974  -1.748  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.572  -2.757  -3.049  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.758  -3.876  -2.342  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.564  -2.503   0.337  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.494  -0.490  -1.911  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.196  -2.128  -2.100  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.115   0.176  -0.176  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.839  -2.239  -2.719  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.529  -3.068  -1.292  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.793  -3.214  -1.537  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.376   0.372   0.328  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.040  -1.837  -0.836  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.562   0.288   1.307  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.403  -1.544  -0.298  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.592  -2.088   1.227  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.556  -2.245   2.657  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.797  -0.892   2.832  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.324   0.108  -0.169  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.200   1.262   1.210  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.038   1.674  -1.153  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.946   2.445   1.574  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.395   3.148  -0.026  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.210   4.925   1.839  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.705  -1.563   1.513  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.806   1.475   1.222  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.019   0.620   2.563  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.829   0.476   2.336  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   41                                             
CONECT    6    5   42   43   44                                             
CONECT    7    5    8   45                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   47                                                  
CONECT   12   11   13   36   48                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   15   16   51                                             
CONECT   15   14   52   53   54                                             
CONECT   16   14   17   35   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   58                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   59   60   61                                             
CONECT   21   19   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24   34   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   28   27                                             
CONECT   26   25   27   67   68                                             
CONECT   27   26   25                                                       
CONECT   28   25   29   69   70                                             
CONECT   29   28   30   34   71                                             
CONECT   30   29   31   72   73                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   74                                                       
CONECT   34   29   23                                                       
CONECT   35   16   36                                                       
CONECT   36   35   37   12   75                                             
CONECT   37   36   76   77   78                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   33                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
    9.0088    0.7653    3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483    1.3445    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1380    2.1043    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    1.1118    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351    1.6741   -0.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7525    0.6355   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    2.6127   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107    2.2611   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.9329   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -0.0201    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    0.6883   -0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.6016   -0.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0877   -1.1964   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -2.3412   -0.9929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8423   -3.2565   -2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -1.7368   -0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0117   -1.3574   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -0.7452   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -1.2424   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -2.4856   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -0.5569   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -0.9425   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027   -0.2066    0.3704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0008   -1.2304    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0689   -0.4907    1.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8287   -1.1912    2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888   -0.2194    2.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6151    0.5912    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5522    1.3564   -0.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2470    2.6521    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4485    3.4988    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5153    3.1439   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    4.7482    1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405    0.6552   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -0.5722    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.6259    0.8902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8378    0.5394    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088    1.5593    4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    0.0642    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9235    0.1791    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829    2.3144   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132   -0.3635   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    0.6652   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    0.8575   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    3.6738   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    3.0688   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    1.4625   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -1.3018    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.6511   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -0.4494   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -2.9245   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -3.9735   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -2.7567   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -3.8762   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.5029    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -0.4898   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -2.1277   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.1756   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -2.2392   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -3.0685   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -3.2144   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.3718    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -1.8371   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624    0.2880    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4027   -1.5442   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5916   -2.0882    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5560   -2.2449    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7975   -0.8921    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3242    0.1075   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2004    1.2625    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382    1.6744   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455    2.4447    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    3.1476   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2103    4.9245    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -1.5634    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    1.4749    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    0.6197    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.4761    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 31 33  1  0
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 34 23  1  0
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 37 76  1  0
 37 77  1  0
 37 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(3S,5S,7S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl]acetate	Generator

Chemical Formula

C₂₈H₄₁NO₈

Average Mass

519.6350 Da

Monoisotopic Mass

519.28322 Da

IUPAC Name

2-[(3S,5S,7S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[(2Z,4S)-4-(acetyloxy)pent-2-enamido]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl]acetic acid

Traditional Name

[(3S,5S,7S)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[(2Z,4S)-4-(acetyloxy)pent-2-enamido]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl]acetic acid

CAS Registry Number

Not Available

SMILES

C[C@H](OC(C)=O)\C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C\C=C(/C)\C=C\[C@@H]2C[C@]3(CO3)C[C@@H](CC(O)=O)O2)O[C@@H]1C

InChI Identifier

InChI=1S/C28H41NO8/c1-17(6-9-22-14-28(16-34-28)15-23(37-22)13-27(32)33)7-10-25-18(2)12-24(20(4)36-25)29-26(31)11-8-19(3)35-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)(H,32,33)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28+/m0/s1

InChI Key

QPCQVHMOLDTVHX-LYSKETOYSA-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
Burkholderia sp. FERM BP-3421	NPAtlas	25098528

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	3.13	ALOGPS
logP	2.26	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.69 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	139.08 m³·mol⁻¹	ChemAxon
Polarizability	58.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA003548

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58112401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90123548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

He H, Ratnayake AS, Janso JE, He M, Yang HY, Loganzo F, Shor B, O'Donnell CJ, Koehn FE: Cytotoxic Spliceostatins from Burkholderia sp. and Their Semisynthetic Analogues. J Nat Prod. 2014 Aug 22;77(8):1864-70. doi: 10.1021/np500342m. [PubMed:25098528 ]
Muraoka S, Fukumura K, Hayashi M, Kataoka N, Mayeda A, Kaida D: Rbm38 Reduces the Transcription Elongation Defect of the SMEK2 Gene Caused by Splicing Deficiency. Int J Mol Sci. 2020 Nov 20;21(22). pii: ijms21228799. doi: 10.3390/ijms21228799. [PubMed:33233740 ]
Nicolaou KC, Rhoades D, Kumar SM: Total Syntheses of Thailanstatins A-C, Spliceostatin D, and Analogues Thereof. Stereodivergent Synthesis of Tetrasubstituted Dihydro- and Tetrahydropyrans and Design, Synthesis, Biological Evaluation, and Discovery of Potent Antitumor Agents. J Am Chem Soc. 2018 Jul 5;140(26):8303-8320. doi: 10.1021/jacs.8b04634. Epub 2018 Jun 26. [PubMed:29943984 ]
Satoh T, Kaida D: Upregulation of p27 cyclin-dependent kinase inhibitor and a C-terminus truncated form of p27 contributes to G1 phase arrest. Sci Rep. 2016 Jun 10;6:27829. doi: 10.1038/srep27829. [PubMed:27282251 ]
Yang N, Gibbs JS, Hickman HD, Reynoso GV, Ghosh AK, Bennink JR, Yewdell JW: Defining Viral Defective Ribosomal Products: Standard and Alternative Translation Initiation Events Generate a Common Peptide from Influenza A Virus M2 and M1 mRNAs. J Immunol. 2016 May 1;196(9):3608-17. doi: 10.4049/jimmunol.1502303. Epub 2016 Mar 25. [PubMed:27016602 ]
Koga M, Hayashi M, Kaida D: Splicing inhibition decreases phosphorylation level of Ser2 in Pol II CTD. Nucleic Acids Res. 2015 Sep 30;43(17):8258-67. doi: 10.1093/nar/gkv740. Epub 2015 Jul 21. [PubMed:26202968 ]
Ghosh AK, Chen ZH, Effenberger KA, Jurica MS: Enantioselective total syntheses of FR901464 and spliceostatin A and evaluation of splicing activity of key derivatives. J Org Chem. 2014 Jun 20;79(12):5697-709. doi: 10.1021/jo500800k. Epub 2014 May 30. [PubMed:24873648 ]
Matsushita K, Shimada H, Ueda Y, Inoue M, Hasegawa M, Tomonaga T, Matsubara H, Nomura F: Non-transmissible Sendai virus vector encoding c-myc suppressor FBP-interacting repressor for cancer therapy. World J Gastroenterol. 2014 Apr 21;20(15):4316-28. doi: 10.3748/wjg.v20.i15.4316. [PubMed:24764668 ]
Matsushita K, Tamura M, Tanaka N, Tomonaga T, Matsubara H, Shimada H, Levens D, He L, Liu J, Yoshida M, Nomura F: Interactions between SAP155 and FUSE-binding protein-interacting repressor bridges c-Myc and P27Kip1 expression. Mol Cancer Res. 2013 Jul;11(7):689-98. doi: 10.1158/1541-7786.MCR-12-0673. Epub 2013 Apr 17. [PubMed:23594796 ]

Showing NP-Card for Spliceostatin C (NP0013187)

MOL for NP0013187 (Spliceostatin C)

3D MOL for NP0013187 (Spliceostatin C)

3D SDF for NP0013187 (Spliceostatin C)

3D-SDF for NP0013187 (Spliceostatin C)

PDB for NP0013187 (Spliceostatin C)

3D PDB for NP0013187 (Spliceostatin C)

SMILES for NP0013187 (Spliceostatin C)

INCHI for NP0013187 (Spliceostatin C)

Structure for NP0013187 (Spliceostatin C)

3D Structure for NP0013187 (Spliceostatin C)