NP-MRD: Showing NP-Card for methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate (NP0308316)

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Record Information

Version

2.0

Created at

2022-09-11 02:00:58 UTC

Updated at

2022-09-11 02:00:58 UTC

NP-MRD ID

NP0308316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate

Description

Methyl 2-[(1E,5R,6S,8S,9S,13R,14R,16E)-6-{[(3R,5E,8R,9S)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate is found in Chondrosia corticata. Based on a literature review very few articles have been published on methyl 2-[(1E,5R,6S,8S,9S,13R,14R,16E)-6-{[(3R,5E,8R,9S)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204002D          

 62 63  0  0  1  0            999 V2000
   -3.7402    1.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    0.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457   -1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367   -2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   -4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -4.4303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0651   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -5.2481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2636   -5.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263   -5.4368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1352   -4.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -4.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6800   -5.9401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5711   -6.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4427   -5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0964   -6.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8591   -5.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9681   -4.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5129   -6.3175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4039   -7.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2756   -6.0030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9293   -6.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8203   -7.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4741   -7.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3651   -8.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6024   -8.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0188   -9.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9099   -9.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3845   -5.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7308   -4.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -5.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -5.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -4.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -5.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -4.8707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8860   -4.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -4.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -4.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -4.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -4.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -3.6755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842   -3.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -3.1722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3633   -3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -4.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -1.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    0.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -1.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  2  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  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 15 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 57 61  2  0  0  0  0
 54 61  1  0  0  0  0
  8 62  2  0  0  0  0
  5 62  1  0  0  0  0
M  END

     RDKit          3D

126127  0  0  0  0  0  0  0  0999 V2000
    0.6943    7.3869   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    6.2914   -4.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    5.4387   -4.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    5.6819   -5.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    4.3216   -3.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    3.4388   -3.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    2.5840   -2.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    2.8185   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.0887   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    1.0185   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    0.2875    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.1413    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   -1.9428    1.4100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4532   -1.9474    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.3837    1.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3305   -2.2570    2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2240   -3.5736    2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4756   -1.4994    0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9910   -0.8440   -4.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -0.3058   -5.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -0.8564   -6.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7392   -5.0202   -6.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -5.0913   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4166   -5.9773   -2.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7193   -3.9918   -4.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    3.9082   -2.6054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    7.2680   -5.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5547    8.3182   -4.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3812   -1.6452    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -1.2595   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3923   -1.0307    3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -2.1234    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -2.8568    3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -0.3530    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6957   -2.3084    3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112204002D          

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M  END
> <DATABASE_ID>
NP0308316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](C[C@H](OC(=O)C[C@H](O)C\C=C\C(=O)[C@H](C)[C@H](OC)C1=COC(=N1)C(N)=O)[C@H](C)CC\C=C\C1=NC(=CO1)C(=O)OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H64N4O14/c1-27(14-10-11-18-39-46-33(25-60-39)44(55)59-9)38(23-37(57-7)28(2)19-20-35(52)29(3)36(56-6)17-13-21-48(5)26-49)62-40(53)22-31(50)15-12-16-34(51)30(4)41(58-8)32-24-61-43(47-32)42(45)54/h11-13,16,18,21,24-31,36-38,41,50H,10,14-15,17,19-20,22-23H2,1-9H3,(H2,45,54)/b16-12+,18-11+,21-13+/t27-,28+,29+,30+,31-,36-,37+,38+,41+/m1/s1

> <INCHI_KEY>
ZXRAPGWKFNGPQU-QHODZDMRSA-N

> <FORMULA>
C44H64N4O14

> <MOLECULAR_WEIGHT>
873.01

> <EXACT_MASS>
872.441902757

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
93.06336386769853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1E,5R,6S,8S,9S,13R,14R,16E)-6-{[(3R,5E,8R,9S)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate

> <JCHEM_LOGP>
3.9324736426666647

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.94345366062538

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55483006322647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0166134285000985

> <JCHEM_POLAR_SURFACE_AREA>
250.12

> <JCHEM_REFRACTIVITY>
228.43400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1E,5R,6S,8S,9S,13R,14R,16E)-6-{[(3R,5E,8R,9S)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.982   3.375   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.417   1.897   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.355   0.782   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.858   1.144   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.790  -0.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.851  -1.916   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.721  -3.186   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.198  -2.751   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.419  -3.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.215  -5.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.436  -6.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.232  -7.683   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.808  -8.270   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.588  -7.331   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.605  -9.796   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.825 -10.736   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.249 -10.149   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -11.452  -8.622   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -12.876  -8.035   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.469 -11.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.266 -12.615   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.893 -10.501   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.113 -11.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.537 -10.853   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -16.740  -9.327   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -17.757 -11.793   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.554 -13.319   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.181 -11.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.401 -12.145   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.198 -13.671   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.418 -14.611   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0     -21.215 -16.137   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -19.791 -16.724   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.435 -17.077   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -22.232 -18.603   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -19.384  -9.679   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -18.164  -8.740   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.181 -10.384   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.961  -9.444   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.164  -7.918   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.537 -10.031   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.317  -9.092   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.520  -7.565   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.893  -9.679   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.673  -8.740   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.751  -9.327   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.971  -8.387   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.395  -8.974   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.768  -6.861   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.344  -6.274   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.988  -5.921   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.412  -6.509   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.615  -8.035   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.784  -4.395   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.430  -3.662   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.708  -2.148   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.235  -1.944   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.967  -0.590   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       5.507  -0.547   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0       3.161   0.722   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0       3.900  -3.333   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      -8.241  -1.212   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   62                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   62                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   28   37                                                       
CONECT   37   36                                                            
CONECT   38   15   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55   61                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   57   54                                                       
CONECT   62    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1E,5R,6S,8S,9S,13R,14R,16E)-6-{[(3R,5E,8R,9S)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylic acid	Generator

Chemical Formula

C₄₄H₆₄N₄O₁₄

Average Mass

873.0100 Da

Monoisotopic Mass

872.44190 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H](C[C@H](OC(=O)C[C@H](O)C\C=C\C(=O)[C@H](C)[C@H](OC)C1=COC(=N1)C(N)=O)[C@H](C)CC\C=C\C1=NC(=CO1)C(=O)OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC

InChI Identifier

InChI=1S/C44H64N4O14/c1-27(14-10-11-18-39-46-33(25-60-39)44(55)59-9)38(23-37(57-7)28(2)19-20-35(52)29(3)36(56-6)17-13-21-48(5)26-49)62-40(53)22-31(50)15-12-16-34(51)30(4)41(58-8)32-24-61-43(47-32)42(45)54/h11-13,16,18,21,24-31,36-38,41,50H,10,14-15,17,19-20,22-23H2,1-9H3,(H2,45,54)/b16-12+,18-11+,21-13+/t27-,28+,29+,30+,31-,36-,37+,38+,41+/m1/s1

InChI Key

ZXRAPGWKFNGPQU-QHODZDMRSA-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
Chondrosia corticata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
2-heteroaryl carboxamide
2,4-disubstituted 1,3-oxazole
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Acryloyl-group
Azole
Heteroaromatic compound
Enone
Alpha,beta-unsaturated ketone
Methyl ester
Tertiary carboxylic acid amide
Oxazole
Carboxamide group
Carboxylic acid ester
Secondary alcohol
Ketone
Primary carboxylic acid amide
Organoheterocyclic compound
Ether
Azacycle
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163195015

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate (NP0308316)

MOL for NP0308316 (methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate)

3D MOL for NP0308316 (methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate)

3D SDF for NP0308316 (methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate)

3D-SDF for NP0308316 (methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate)

PDB for NP0308316 (methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate)

3D PDB for NP0308316 (methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate)

SMILES for NP0308316 (methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate)

INCHI for NP0308316 (methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate)

Structure for NP0308316 (methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate)

3D Structure for NP0308316 (methyl 2-[(1e,5r,6s,8s,9s,13r,14r,16e)-6-{[(3r,5e,8r,9s)-9-(2-carbamoyl-1,3-oxazol-4-yl)-3-hydroxy-9-methoxy-8-methyl-7-oxonon-5-enoyl]oxy}-8,14-dimethoxy-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-1-yl]-1,3-oxazole-4-carboxylate)