NP-MRD: Showing NP-Card for Micromonospolide C (NP0025406)

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Record Information

Version

2.0

Created at

2021-06-19 17:32:33 UTC

Updated at

2021-06-29 23:50:20 UTC

NP-MRD ID

NP0025406

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micromonospolide C

Provided By

JEOL Database JEOL Logo

Description

Micromonospolide C is found in Micromonospora sp. Micromonospolide C was first documented in 2001 (Ohta, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119323D          

101101  0  0  0  0            999 V2000
    0.1139   -3.7201    8.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -3.4441    6.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -4.0611    6.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -3.7743    4.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -4.3902    3.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -4.1384    2.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7244   -2.9623    1.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -5.3255    1.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6871   -6.6326    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -4.9446   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -5.3481   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -4.8742   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -4.8648   -3.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -4.4615   -3.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0803   -5.6509   -3.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -3.1667   -3.8974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5667   -3.0741   -4.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -1.8305   -3.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6786   -1.6474   -2.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.6062   -2.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -0.3587   -1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   -0.3959   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -1.4087    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.9804    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.2611    0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436    0.6805    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    1.9646    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    1.9438   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    0.9174    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    2.8817   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    4.0725   -1.6210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0699    5.3183   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    4.3003   -3.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1798    4.4140   -3.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    3.3039   -4.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2355    1.9279   -4.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    3.1947   -3.8459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2699    2.7912   -5.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    3.8019   -6.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271    1.6787   -5.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    0.6251   -4.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.3666   -4.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -1.5319   -3.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3275   -1.4098   -2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -2.6664   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -2.8044    8.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211   -4.4836    8.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -4.0666    8.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -2.6923    6.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -4.8107    6.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -3.0229    4.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -5.1323    4.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -3.9420    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7665   -6.5086    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -7.4320    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -6.9818    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -4.2319   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -6.0030   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -4.3143   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -6.5760   -3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -5.4970   -4.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -5.8090   -4.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -3.2495   -4.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.3401   -5.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.0220   -3.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.2080   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -1.9631   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.5911   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -2.4300   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -0.3989    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6466    1.1190    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400    0.9127   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    2.9265    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.0809    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092    0.9786   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.1034    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8414   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    3.9751   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    6.2096   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    5.5015   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    5.2103    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    5.2871   -3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    4.6112   -4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    3.7286   -5.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    1.3392   -4.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    1.3653   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    2.0070   -4.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    4.1721   -3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    2.5200   -2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    3.5446   -6.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    3.8671   -6.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    4.7917   -5.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796    1.5225   -5.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548    0.6449   -3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -0.3643   -4.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -2.4359   -3.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -3.2002   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108   -2.4806   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -3.2730   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 12 11  1  0  0  0  0
 10  8  1  0  0  0  0
 24 22  1  0  0  0  0
  8  6  1  0  0  0  0
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 14 12  1  0  0  0  0
  3  2  2  0  0  0  0
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  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
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 35 86  1  6  0  0  0
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M  END

     RDKit          3D

101101  0  0  0  0  0  0  0  0999 V2000
    0.1139   -3.7201    8.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -3.4441    6.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4837   -4.1384    2.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7244   -2.9623    1.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8796   -4.9446   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0991    0.6251   -4.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1897   -1.5319   -3.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119323D          

101101  0  0  0  0            999 V2000
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  3  2  2  0  0  0  0
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  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025406

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O8/c1-11-12-13-16-30(38)25(4)18-19-31(39)28(7)35(41)29(8)36-32(43-9)17-14-15-23(2)20-26(5)34(40)27(6)21-24(3)22-33(44-10)37(42)45-36/h11-19,21-22,25-30,32,34-36,38,40-41H,20H2,1-10H3/b12-11+,16-13+,17-14+,19-18+,23-15-,24-21-,33-22+/t25-,26-,27+,28+,29-,30+,32-,34-,35-,36+/m0/s1

> <INCHI_KEY>
VCXZNDFZPMEAMI-AUHLDNKXSA-N

> <FORMULA>
C37H56O8

> <MOLECULAR_WEIGHT>
628.847

> <EXACT_MASS>
628.397518763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.89441149752318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5Z,7R,8S,9S,11Z,13E,15S,16R)-16-[(2S,3R,4S,6E,8S,9R,10E,12E)-3,9-dihydroxy-4,8-dimethyl-5-oxotetradeca-6,10,12-trien-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.110429917000001

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.375677435995673

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.437076068751772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6346895009508707

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
187.18780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,7R,8S,9S,11Z,13E,15S,16R)-16-[(2S,3R,4S,6E,8S,9R,10E,12E)-3,9-dihydroxy-4,8-dimethyl-5-oxotetradeca-6,10,12-trien-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101101  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.114  -3.720   8.422  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.123  -3.444   6.954  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.678  -4.061   6.073  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.649  -3.774   4.657  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.447  -4.390   3.770  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.484  -4.138   2.282  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.724  -2.962   1.988  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.929  -5.325   1.440  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.687  -6.633   1.708  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.880  -4.945  -0.035  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.718  -5.348  -1.001  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.675  -4.874  -2.413  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.737  -4.865  -3.039  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.363  -4.462  -3.063  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.080  -5.651  -3.928  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.538  -3.167  -3.897  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.567  -3.074  -4.814  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.583  -1.831  -3.099  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.679  -1.647  -2.239  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.873  -1.606  -2.262  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.761  -0.359  -1.516  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.154  -0.396  -0.217  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.359  -1.409   0.443  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.406   0.980   0.310  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.619   1.261   0.942  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.744   0.681   0.286  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.492   1.965   0.280  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.124   1.944  -0.204  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.797   0.917   0.406  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.347   2.882  -1.051  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.403   4.072  -1.621  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.070   5.318  -0.852  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.215   4.300  -3.147  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.180   4.414  -3.458  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.900   3.304  -4.120  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.236   1.928  -4.162  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.418   3.195  -3.846  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.270   2.791  -5.040  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.335   3.802  -6.159  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.027   1.679  -5.110  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.099   0.625  -4.128  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.197  -0.367  -4.070  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.190  -1.532  -3.101  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.327  -1.410  -2.230  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.834  -2.666  -1.797  0.00  0.00           C+0
HETATM   46  H   UNK     0      -0.125  -2.804   8.972  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.621  -4.484   8.696  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.101  -4.067   8.742  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.832  -2.692   6.614  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.385  -4.811   6.420  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.059  -3.023   4.312  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.156  -5.132   4.129  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.527  -3.942   2.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.341  -2.361   1.518  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.118  -5.496   1.731  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.767  -6.509   1.569  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.344  -7.432   1.042  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.521  -6.982   2.733  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.088  -4.232  -0.255  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.557  -6.003  -0.791  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.422  -4.314  -2.319  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.101  -6.576  -3.341  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.087  -5.497  -4.331  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.606  -5.809  -4.768  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.430  -3.249  -4.527  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.389  -2.340  -5.428  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.513  -1.022  -3.836  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.616  -2.208  -1.302  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.583  -1.963  -2.768  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.816  -0.591  -1.993  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.957  -2.430  -1.551  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.784  -0.399   0.456  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.647   1.119   0.721  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.740   0.913  -0.784  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.800   2.926   0.690  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.878   1.081   1.486  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.809   0.979  -0.010  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.444  -0.103   0.248  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.400   2.841  -1.337  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.476   3.975  -1.428  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.471   6.210  -1.189  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.141   5.502  -0.990  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.115   5.210   0.223  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.643   5.287  -3.373  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.255   4.611  -4.407  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.748   3.729  -5.121  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.627   1.339  -4.998  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.419   1.365  -3.245  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.847   2.007  -4.305  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.795   4.172  -3.515  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.586   2.520  -2.998  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.094   3.545  -6.906  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.375   3.867  -6.679  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.589   4.792  -5.765  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.680   1.523  -5.968  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.955   0.645  -3.458  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.396  -0.364  -4.805  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.307  -2.436  -3.707  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.094  -3.200  -1.197  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.711  -2.481  -1.171  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.145  -3.273  -2.652  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49                                                  
CONECT    3    4    2   50                                                  
CONECT    4    5    3   51                                                  
CONECT    5    6    4   52                                                  
CONECT    6    8    5    7   53                                             
CONECT    7    6   54                                                       
CONECT    8   10    6    9   55                                             
CONECT    9    8   56   57   58                                             
CONECT   10    8   11   59                                                  
CONECT   11   12   10   60                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   15   16   12   61                                             
CONECT   15   14   62   63   64                                             
CONECT   16   17   18   14   65                                             
CONECT   17   16   66                                                       
CONECT   18   20   19   16   67                                             
CONECT   19   18   68   69   70                                             
CONECT   20   43   18   21   71                                             
CONECT   21   22   20                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   72   73   74                                             
CONECT   27   28   24   75                                                  
CONECT   28   29   30   27                                                  
CONECT   29   28   76   77   78                                             
CONECT   30   31   28   79                                                  
CONECT   31   30   33   32   80                                             
CONECT   32   31   81   82   83                                             
CONECT   33   35   31   34   84                                             
CONECT   34   33   85                                                       
CONECT   35   33   37   36   86                                             
CONECT   36   35   87   88   89                                             
CONECT   37   35   38   90   91                                             
CONECT   38   40   39   37                                                  
CONECT   39   38   92   93   94                                             
CONECT   40   38   41   95                                                  
CONECT   41   40   42   96                                                  
CONECT   42   41   43   97                                                  
CONECT   43   44   42   20   98                                             
CONECT   44   43   45                                                       
CONECT   45   44   99  100  101                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  202    0
END

RDKit          3D

101101  0  0  0  0  0  0  0  0999 V2000
    0.1139   -3.7201    8.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -3.4441    6.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -4.0611    6.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -3.7743    4.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -4.3902    3.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -4.1384    2.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7244   -2.9623    1.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -5.3255    1.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6871   -6.6326    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -4.9446   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -5.3481   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -4.8742   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -4.8648   -3.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -4.4615   -3.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0803   -5.6509   -3.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -3.1667   -3.8974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5667   -3.0741   -4.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -1.8305   -3.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6786   -1.6474   -2.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.6062   -2.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -0.3587   -1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   -0.3959   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -1.4087    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.9804    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.2611    0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436    0.6805    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    1.9646    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    1.9438   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    0.9174    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    2.8817   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    4.0725   -1.6210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0699    5.3183   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    4.3003   -3.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1798    4.4140   -3.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    3.3039   -4.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2355    1.9279   -4.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    3.1947   -3.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699    2.7912   -5.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    3.8019   -6.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271    1.6787   -5.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    0.6251   -4.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.3666   -4.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -1.5319   -3.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3275   -1.4098   -2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -2.6664   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -2.8044    8.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211   -4.4836    8.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -4.0666    8.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -2.6923    6.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -4.8107    6.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -3.0229    4.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -5.1323    4.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -3.9420    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -2.3606    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -5.4960    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -6.5086    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -7.4320    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -6.9818    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -4.2319   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -6.0030   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -4.3143   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -6.5760   -3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -5.4970   -4.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -5.8090   -4.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -3.2495   -4.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₈

Average Mass

628.8470 Da

Monoisotopic Mass

628.39752 Da

IUPAC Name

(3E,5Z,7R,8S,9S,11Z,13E,15S,16R)-16-[(2S,3R,4S,6E,8S,9R,10E,12E)-3,9-dihydroxy-4,8-dimethyl-5-oxotetradeca-6,10,12-trien-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H56O8/c1-11-12-13-16-30(38)25(4)18-19-31(39)28(7)35(41)29(8)36-32(43-9)17-14-15-23(2)20-26(5)34(40)27(6)21-24(3)22-33(44-10)37(42)45-36/h11-19,21-22,25-30,32,34-36,38,40-41H,20H2,1-10H3/b12-11+,16-13+,17-14+,19-18+,23-15-,24-21-,33-22+/t25-,26-,27+,28+,29-,30+,32-,34-,35-,36+/m0/s1

InChI Key

VCXZNDFZPMEAMI-AUHLDNKXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Micromonospora sp.	JEOL database	Ohta, E., et al, Tetrahedron 57, 8463 (2001)

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	5.37	ALOGPS
logP	6.11	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-0.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	187.19 m³·mol⁻¹	ChemAxon
Polarizability	71.89 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Ohta, E., et al. (2001). Ohta, E., et al, Tetrahedron 57, 8463 (2001). Tetrahedron.

Showing NP-Card for Micromonospolide C (NP0025406)

MOL for NP0025406 (Micromonospolide C)

3D MOL for NP0025406 (Micromonospolide C)

3D SDF for NP0025406 (Micromonospolide C)

3D-SDF for NP0025406 (Micromonospolide C)

PDB for NP0025406 (Micromonospolide C)

3D PDB for NP0025406 (Micromonospolide C)

SMILES for NP0025406 (Micromonospolide C)

INCHI for NP0025406 (Micromonospolide C)

Structure for NP0025406 (Micromonospolide C)

3D Structure for NP0025406 (Micromonospolide C)