NP-MRD: Showing NP-Card for (1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione (NP0263473)

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Record Information

Version

2.0

Created at

2022-09-08 06:39:49 UTC

Updated at

2022-09-08 06:39:49 UTC

NP-MRD ID

NP0263473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione

Description

Gobienine B 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. (1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione is found in Pleopsidium gobiense. Based on a literature review very few articles have been published on Gobienine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208392D          

 46 49  0  0  1  0            999 V2000
    0.3117   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -0.5760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2565    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643    1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -2.2439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7831   -2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7492   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961   -3.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548   -3.5777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6678   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977   -2.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8357   -3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -4.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -3.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4332   -3.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9213   -4.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -5.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7137   -5.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -5.1969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3461   -5.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -4.5499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1942   -4.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -3.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5553   -4.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899   -3.0152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4295   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -3.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -2.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2321   -1.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
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 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  6  0  0  0
 27 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 45 44  1  1  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
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   -0.7187   -2.1900    0.0844 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0992   -4.3581   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -4.6775   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -4.8507   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -3.7734   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896   -4.3084   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9164    2.5721    3.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    3.3742    0.8456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1638    4.5611    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0456    1.2285   -3.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2257    3.4221   -4.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 74  1  0
 13 71  1  0
 13 72  1  0
 12 69  1  0
 12 70  1  0
 11 67  1  0
 11 68  1  0
 10 65  1  0
 10 66  1  0
  9 63  1  0
  9 64  1  0
  8 61  1  0
  8 62  1  0
  7 59  1  0
  7 60  1  0
  6 57  1  0
  6 58  1  0
  5 55  1  0
  5 56  1  0
  4 53  1  0
  4 54  1  0
  3 51  1  0
  3 52  1  0
  2 50  1  1
  1 47  1  0
  1 48  1  0
  1 49  1  0
 45102  1  1
 41 98  1  1
 42 99  1  0
 42100  1  0
 43101  1  0
 39 96  1  6
 40 97  1  0
 37 94  1  1
 38 95  1  0
 36 93  1  6
 27 84  1  1
 29 85  1  1
 30 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  6
 32 90  1  0
 33 91  1  6
 34 92  1  0
 26 83  1  6
M  END


  Mrv1652309082208392D          

 46 49  0  0  1  0            999 V2000
    0.3117   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -0.5760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2565    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643    1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -2.2439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7831   -2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7492   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961   -3.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548   -3.5777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6678   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977   -2.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8357   -3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -4.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -3.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4332   -3.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9213   -4.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -5.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7137   -5.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -5.1969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3461   -5.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -4.5499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3700   -4.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -3.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -2.8242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7018   -3.5817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1942   -4.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -3.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5553   -4.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899   -3.0152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4295   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -3.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -2.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2321   -1.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  6  0  0  0
 27 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 45 44  1  1  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H]2[C@H](CCCCCCCCCCCCC[C@H](C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC2=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O13/c1-18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(39)43-21)31(40)45-28-26(37)24(35)20(3)42-33(28)46-29-27(38)25(36)22(17-34)44-32(29)41-18/h18-29,32-38H,4-17H2,1-3H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28+,29+,32+,33-/m0/s1

> <INCHI_KEY>
SFUQOJLEXBXXJQ-LNXSZWLCSA-N

> <FORMULA>
C33H56O13

> <MOLECULAR_WEIGHT>
660.798

> <EXACT_MASS>
660.372091863

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.13656606887312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0^{3,8}.0^{11,15}]pentatriacontane-10,13-dione

> <JCHEM_LOGP>
3.494717165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.988258287860535

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.421094183124929

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083765629662

> <JCHEM_POLAR_SURFACE_AREA>
190.66999999999993

> <JCHEM_REFRACTIVITY>
161.2615

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0^{3,8}.0^{11,15}]pentatriacontane-10,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       0.582  -1.052   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.122  -1.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.345   0.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.956   1.862   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.912   3.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.147   3.989   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.579   4.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.108   4.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.632   4.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.046   3.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.253   2.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.173   1.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.741   0.278   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.919  -1.251   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.695  -2.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.085  -4.189   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.528  -4.724   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.465  -6.263   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.673  -7.219   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.982  -6.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.447  -8.122   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.129  -5.396   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.893  -6.316   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.643  -7.661   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.462  -6.884   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.932  -7.062   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.409  -6.838   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.453  -8.046   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.021  -9.477   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.065 -10.685   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.545  -9.701   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.113 -11.132   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.500  -8.493   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.024  -8.717   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.995  -6.228   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.787  -5.272   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.177  -6.686   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.096  -7.921   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.647  -6.864   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.037  -8.278   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.728  -5.628   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.802  -5.807   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.412  -7.220   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.338  -4.215   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.868  -4.036   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.300  -2.605   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33                                                            
CONECT   35   27   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   36   46                                                  
CONECT   46   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
18-Hydroxy-neodihydroprotolichesterinic acid	MeSH

Chemical Formula

C₃₃H₅₆O₁₃

Average Mass

660.7980 Da

Monoisotopic Mass

660.37209 Da

IUPAC Name

(1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0^{3,8}.0^{11,15}]pentatriacontane-10,13-dione

Traditional Name

(1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0^{3,8}.0^{11,15}]pentatriacontane-10,13-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H]2[C@H](CCCCCCCCCCCCC[C@H](C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC2=O)OC1=O

InChI Identifier

InChI=1S/C33H56O13/c1-18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(39)43-21)31(40)45-28-26(37)24(35)20(3)42-33(28)46-29-27(38)25(36)22(17-34)44-32(29)41-18/h18-29,32-38H,4-17H2,1-3H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28+,29+,32+,33-/m0/s1

InChI Key

SFUQOJLEXBXXJQ-LNXSZWLCSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Pleopsidium gobiense	LOTUS Database	35616633

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
Disaccharide
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Oxolane
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
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	3.49	ChemAxon
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	161.26 m³·mol⁻¹	ChemAxon
Polarizability	70.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101204278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione (NP0263473)

MOL for NP0263473 ((1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione)

3D MOL for NP0263473 ((1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione)

3D SDF for NP0263473 ((1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione)

3D-SDF for NP0263473 ((1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione)

PDB for NP0263473 ((1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione)

3D PDB for NP0263473 ((1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione)

SMILES for NP0263473 ((1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione)

INCHI for NP0263473 ((1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione)

Structure for NP0263473 ((1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione)

3D Structure for NP0263473 ((1r,3s,5s,6r,7r,8r,11r,12r,15s,29s,31r,33r,34s,35s)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.0³,⁸.0¹¹,¹⁵]pentatriacontane-10,13-dione)