Np mrd loader

Showing NP-Card for Spirobistetrodecamycin A (NP0332035)

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Record Information
Version2.0
Created at2023-10-31 04:01:23 UTC
Updated at2024-09-03 04:17:47 UTC
NP-MRD IDNP0332035
Natural Product DOIhttps://doi.org/10.57994/1163
Secondary Accession NumbersNone
Natural Product Identification
Common NameSpirobistetrodecamycin A
DescriptionSpirobistetrodecamycin A belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on Spirobistetrodecamycin A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332035 (Spirobistetrodecamycin A)


  Mrv2104 10312304012D          

 54 62  0  0  1  0            999 V2000
   10.5305    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7994    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772    1.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1738    1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806    2.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173    2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    2.9882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6455    3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665    2.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521    3.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907    2.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487    3.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    3.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351    1.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -0.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.6708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2863    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6777    1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797    3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    3.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560    0.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    1.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    3.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    0.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    2.1071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1879    2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    1.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820    3.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5552   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5045   -0.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 34 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  6  0  0  0
 46 49  1  0  0  0  0
 39 49  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  1  0  0  0  0
 28 51  2  0  0  0  0
 21 52  2  0  0  0  0
 20 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
Download

3D MOL for NP0332035 (Spirobistetrodecamycin A)

Download
3D SDF for NP0332035 (Spirobistetrodecamycin A)

  Mrv2104 10312304012D          

 54 62  0  0  1  0            999 V2000
   10.5305    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7994    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772    1.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1738    1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806    2.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173    2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    2.9882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6455    3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665    2.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521    3.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907    2.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487    3.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    3.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351    1.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -0.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.6708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2863    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6777    1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797    3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    3.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560    0.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    1.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    3.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    0.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    2.1071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1879    2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    1.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820    3.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5552   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5045   -0.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 34 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  6  0  0  0
 46 49  1  0  0  0  0
 39 49  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  1  0  0  0  0
 28 51  2  0  0  0  0
 21 52  2  0  0  0  0
 20 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C)C2([H])OC3=C(C(=O)OC33CC[C@]33OC(=O)C4=C3OC3([H])[C@@H](O)C5(O)CCCCC5([H])C(C)(C4=O)[C@]3([H])C)C(=O)C1(C)C1([H])CCCCC1(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O12/c1-15-21-25(39)33(43)11-7-5-9-17(33)31(15,3)23(37)19-27(45-21)35(47-29(19)41)13-14-36(35)28-20(30(42)48-36)24(38)32(4)16(2)22(46-28)26(40)34(44)12-8-6-10-18(32)34/h15-18,21-22,25-26,39-40,43-44H,5-14H2,1-4H3/t15-,16-,17?,18?,21?,22?,25-,26?,31?,32?,33?,34?,35-,36?/m1/s1

> <INCHI_KEY>
BOQOQWKZJSFGKR-FYOIGRAGSA-N

> <FORMULA>
C36H44O12

> <MOLECULAR_WEIGHT>
668.736

> <EXACT_MASS>
668.283276857

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.8962630658501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,8''R,17S,17''S)-7,7'',8,8''-tetrahydroxy-1,1'',17,17''-tetramethyldispiro[10,13-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane-12,2'-cyclobutane-1',12''-[10,13]dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane]-11(15),11''(15'')-diene-14,14'',16,16''-tetrone

> <JCHEM_LOGP>
2.323184122

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185125439268674

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.608233830916438

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4443249015973385

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
165.2014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,8''R,17S,17''S)-7,7'',8,8''-tetrahydroxy-1,1'',17,17''-tetramethyldispiro[10,13-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane-12,2'-cyclobutane-1',12''-[10,13]dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane]-11(15),11''(15'')-diene-14,14'',16,16''-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332035 (Spirobistetrodecamycin A)
Download
PDB for NP0332035 (Spirobistetrodecamycin A)
HEADER    PROTEIN                                 31-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-23         0                                  
HETATM    1  C   UNK     0      19.657   1.572   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.292   2.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.197   3.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.258   1.979   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      17.137   4.419   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      14.779   4.991   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.203   5.578   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.138   7.117   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.671   5.112   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.084   6.536   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.496   3.812   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      19.209   5.177   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      20.035   3.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.748   5.241   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.923   6.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.384   6.477   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      14.158   6.400   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0      14.066   3.626   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.396   2.122   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.616   1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.100  -0.268   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.560  -0.225   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.126   1.252   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.734   0.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.856   1.993   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.465   2.643   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.595   3.914   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.535   5.134   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.985   4.618   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.029   5.824   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.836   7.136   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.942   3.078   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.920   1.927   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.396   1.702   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.085   2.509   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.878   1.552   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.599   3.970   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.792   2.658   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.166   5.402   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      10.475   6.910   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       9.209   6.609   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.686   6.384   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.119   4.952   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.075   3.745   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0      10.205   0.726   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0      10.904   3.933   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.684   4.873   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      12.091   2.952   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0      11.520   6.134   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.295   7.658   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.100   6.611   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      15.970  -1.539   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      17.155   1.247   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      17.742  -0.177   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11   53                                             
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   17   18                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9    2   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    9                                                       
CONECT   17    6                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   52                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19   24   26                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   23   25   27   32                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   51                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31   49                                                  
CONECT   31   30                                                            
CONECT   32   29   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   45   46                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   44                                             
CONECT   38   37                                                            
CONECT   39   37   40   41   49                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   37                                                       
CONECT   45   34                                                            
CONECT   46   34   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   39   30   50                                             
CONECT   50   49                                                            
CONECT   51   28                                                            
CONECT   52   21                                                            
CONECT   53   20    2   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  124    0
END

Download
3D PDB for NP0332035 (Spirobistetrodecamycin A)
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SMILES for NP0332035 (Spirobistetrodecamycin A)
[H][C@@]1(C)C2([H])OC3=C(C(=O)OC33CC[C@]33OC(=O)C4=C3OC3([H])[C@@H](O)C5(O)CCCCC5([H])C(C)(C4=O)[C@]3([H])C)C(=O)C1(C)C1([H])CCCCC1(O)C2O
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INCHI for NP0332035 (Spirobistetrodecamycin A)
InChI=1S/C36H44O12/c1-15-21-25(39)33(43)11-7-5-9-17(33)31(15,3)23(37)19-27(45-21)35(47-29(19)41)13-14-36(35)28-20(30(42)48-36)24(38)32(4)16(2)22(46-28)26(40)34(44)12-8-6-10-18(32)34/h15-18,21-22,25-26,39-40,43-44H,5-14H2,1-4H3/t15-,16-,17?,18?,21?,22?,25-,26?,31?,32?,33?,34?,35-,36?/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC36H44O12
Average Mass668.7360 Da
Monoisotopic Mass668.28328 Da
IUPAC Name(1'R,8''R,17S,17''S)-7,7'',8,8''-tetrahydroxy-1,1'',17,17''-tetramethyldispiro[10,13-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane-12,2'-cyclobutane-1',12''-[10,13]dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane]-11(15),11''(15'')-diene-14,14'',16,16''-tetrone
Traditional Name(1'R,8''R,17S,17''S)-7,7'',8,8''-tetrahydroxy-1,1'',17,17''-tetramethyldispiro[10,13-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane-12,2'-cyclobutane-1',12''-[10,13]dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane]-11(15),11''(15'')-diene-14,14'',16,16''-tetrone
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C)C2([H])OC3=C(C(=O)OC33CC[C@]33OC(=O)C4=C3OC3([H])[C@@H](O)C5(O)CCCCC5([H])C(C)(C4=O)[C@]3([H])C)C(=O)C1(C)C1([H])CCCCC1(O)C2O
InChI Identifier
InChI=1S/C36H44O12/c1-15-21-25(39)33(43)11-7-5-9-17(33)31(15,3)23(37)19-27(45-21)35(47-29(19)41)13-14-36(35)28-20(30(42)48-36)24(38)32(4)16(2)22(46-28)26(40)34(44)12-8-6-10-18(32)34/h15-18,21-22,25-26,39-40,43-44H,5-14H2,1-4H3/t15-,16-,17?,18?,21?,22?,25-,26?,31?,32?,33?,34?,35-,36?/m1/s1
InChI KeyBOQOQWKZJSFGKR-FYOIGRAGSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2023-10-31View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2023-10-31View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2023-10-31View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2023-10-31View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2023-10-31View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)mehdi.beniddir@universite-paris-saclay.frNot AvailableNot Available2023-10-31View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesterterpenoids  
Direct ParentSesterterpenoids  
Alternative Parents
Substituents
  • Sesterterpenoid
    • 

  • Fatty alcohol ester
    • 

  • Fatty acid ester
    • 

  • Beta-keto acid
    • 

  • Fatty acyl
    • 

  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • Monosaccharide
    • 

  • Keto acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • 2-furanone
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tertiary alcohol
    • 

  • Enone
    • 

  • Dihydrofuran
    • 

  • Cyclic alcohol
    • 

  • Acryloyl-group
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.32ChemAxon
pKa (Strongest Acidic)12.61ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area186.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity165.2 m³·mol⁻¹ChemAxon
Polarizability67.9 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available