NP-MRD: Showing NP-Card for Monacolin P (NP0011764)

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Record Information

Version

1.0

Created at

2021-01-05 21:21:13 UTC

Updated at

2021-07-15 17:09:51 UTC

NP-MRD ID

NP0011764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Monacolin P

Provided By

NPAtlas

Description

Monacolin P is found in Monascus purpureus. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Monacolin P (PMID: 23659665) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121563D          

 78 79  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    8.3931   -0.1285    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -1.4042    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -1.5994    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -1.3841    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34  8  1  0
 34 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  1
  4 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 15 53  1  0
 16 54  1  1
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  6
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  1
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  1
 28 72  1  0
 29 73  1  0
 29 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  1
M  END


  Mrv1652307012121563D          

 78 79  0  0  0  0            999 V2000
   -4.7411    3.6843   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    3.9582    0.2822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4057    3.0067    1.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1349    3.2725    2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567    1.6087    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    0.9299    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    0.9573    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -0.3778   -0.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2219   -0.5667   -1.6409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9340   -1.9074   -1.7298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2361   -2.1121   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -3.0246   -1.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6248   -3.7658   -2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -2.6357   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -3.5543    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -3.1524    1.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9936   -4.0872    0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -4.7835    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.7907    0.7435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8644   -1.1566    2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.9240   -0.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0494    0.5105   -0.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3873    0.6660   -0.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7846    2.1211   -0.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9095    2.8019   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    2.2955   -1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1983    1.6031   -0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1086    2.1228    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.7609   -0.7800 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5830    1.0602    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151    1.5857    1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -0.2089   -0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503   -0.8586    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.2844    0.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6211    2.9269   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794    4.6176   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156    3.4065    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    3.8739   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    4.9911    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481    3.2888    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    2.3497    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    4.0210    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    3.7210    3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -0.7430    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    0.2138   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -0.6235   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -1.8736   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -3.1657   -3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -1.6605   -3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -1.5623   -3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -3.7184   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -3.2534   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -4.5786   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -3.2331    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -5.3157    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -4.1358    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -5.5391    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -1.9129    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.5858    2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -1.3912    2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.0797    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -1.2910   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    1.0650    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    1.0087   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    0.3346   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.0126   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    2.5061    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    2.6173   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    3.3716   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    1.8961   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    0.5185   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.5334    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    1.3091   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    2.8417   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3931   -0.1285    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -1.4042    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -1.5994    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -1.3841    1.3700 H   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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34  8  1  0  0  0  0
 34 14  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  1  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  8 44  1  1  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  1  0  0  0
 13 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  1  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  6  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  6  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  1  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  1  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0011764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C(=C([H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O8/c1-7-14(2)26(31)34-22-10-15(3)25(30)20-13-21(32-5)16(4)19(24(20)22)9-8-17(27)11-18(28)12-23(29)33-6/h13-19,21-22,24-25,27-28,30H,7-12H2,1-6H3/t14-,15+,16+,17-,18-,19-,21+,22-,24+,25+/m0/s1

> <INCHI_KEY>
HEXISAIDDNYBOX-BIZSTCAJSA-N

> <FORMULA>
C26H44O8

> <MOLECULAR_WEIGHT>
484.63

> <EXACT_MASS>
484.303618377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.0282375164837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S,5S)-7-[(1S,2R,3S,5R,6R,8S,8aR)-5-hydroxy-3-methoxy-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.0829433319999984

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.844289260784503

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.18982804516645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7214592934880626

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
127.9553

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S,5S)-7-[(1S,2R,3S,5R,6R,8S,8aR)-5-hydroxy-3-methoxy-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 79  0  0  0  0  0  0  0  0999 V2000
   -4.7411    3.6843   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    3.9582    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    3.0067    1.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1349    3.2725    2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567    1.6087    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    0.9299    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    0.9573    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -0.3778   -0.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2219   -0.5667   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -1.9074   -1.7298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2361   -2.1121   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -3.0246   -1.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6248   -3.7658   -2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -2.6357   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -3.5543    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -3.1524    1.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9936   -4.0872    0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -4.7835    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.7907    0.7435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8644   -1.1566    2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.9240   -0.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0494    0.5105   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    0.6660   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    2.1211   -0.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9095    2.8019   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    2.2955   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    1.6031   -0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1086    2.1228    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.7609   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    1.0602    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151    1.5857    1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -0.2089   -0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503   -0.8586    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.2844    0.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6211    2.9269   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794    4.6176   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156    3.4065    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    3.8739   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    4.9911    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481    3.2888    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    2.3497    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    4.0210    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    3.7210    3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -0.7430    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    0.2138   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -0.6235   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -1.8736   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -3.1657   -3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -1.6605   -3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -1.5623   -3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -3.7184   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -3.2534   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -4.5786   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -3.2331    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -5.3157    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -4.1358    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -5.5391    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -1.9129    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.5858    2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -1.3912    2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.0797    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -1.2910   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    1.0650    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    1.0087   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    0.3346   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.0126   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    2.5061    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    2.6173   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    3.3716   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    1.8961   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    0.5185   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.5334    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    1.3091   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    2.8417   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3931   -0.1285    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -1.4042    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -1.5994    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -1.3841    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34  8  1  0
 34 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  1
  4 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 15 53  1  0
 16 54  1  1
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  6
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  1
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  1
 28 72  1  0
 29 73  1  0
 29 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  1
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.741   3.684  -0.478  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.469   3.958   0.282  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.406   3.007   1.480  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.135   3.272   2.249  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.557   1.609   1.076  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.498   0.930   1.523  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.692   0.957   0.197  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.866  -0.378  -0.167  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.222  -0.567  -1.641  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.934  -1.907  -1.730  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.236  -2.112  -3.219  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.091  -3.025  -1.227  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.625  -3.766  -2.314  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.013  -2.636  -0.305  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.134  -3.554   0.072  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.030  -3.152   1.018  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.994  -4.087   0.935  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.199  -4.784   2.115  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.523  -1.791   0.744  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.864  -1.157   2.069  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.383  -0.924  -0.112  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.049   0.510  -0.099  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.387   0.666  -0.615  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.785   2.121  -0.635  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.910   2.802  -1.486  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.201   2.296  -1.117  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.198   1.603  -0.254  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.109   2.123   1.034  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.621   1.761  -0.780  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.583   1.060   0.110  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.015   1.586   1.166  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.028  -0.209  -0.215  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.950  -0.859   0.662  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.783  -1.284   0.269  0.00  0.00           C+0
HETATM   35  H   UNK     0      -4.621   2.927  -1.267  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.079   4.618  -0.967  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.516   3.406   0.276  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.555   3.874  -0.313  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.582   4.991   0.710  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.248   3.289   2.139  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.543   2.350   2.400  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.518   4.021   1.709  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.330   3.721   3.253  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.792  -0.743   0.378  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.943   0.214  -1.924  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.341  -0.624  -2.285  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.924  -1.874  -1.231  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.385  -3.166  -3.458  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.436  -1.661  -3.852  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.171  -1.562  -3.477  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.772  -3.718  -0.649  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.077  -3.253  -2.935  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.217  -4.579  -0.300  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.423  -3.233   2.075  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.272  -5.316   2.371  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.592  -4.136   2.926  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.988  -5.539   1.909  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.485  -1.913   0.166  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.832  -1.586   2.432  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.129  -1.391   2.867  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.988  -0.080   2.041  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.225  -1.291  -1.169  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.236   1.065   0.815  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.658   1.009  -0.910  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.369   0.335  -1.694  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.077   0.013  -0.091  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.690   2.506   0.405  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.139   2.617  -2.429  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.447   3.372  -1.202  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.270   1.896  -2.165  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.006   0.519  -0.199  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.643   1.533   1.615  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.658   1.309  -1.804  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.854   2.842  -0.886  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.393  -0.129   1.367  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.720  -1.404   0.117  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.367  -1.599   1.261  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.831  -1.384   1.370  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38   39                                             
CONECT    3    2    4    5   40                                             
CONECT    4    3   41   42   43                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   34   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   12   47                                             
CONECT   11   10   48   49   50                                             
CONECT   12   10   13   14   51                                             
CONECT   13   12   52                                                       
CONECT   14   12   15   34                                                  
CONECT   15   14   16   53                                                  
CONECT   16   15   17   19   54                                             
CONECT   17   16   18                                                       
CONECT   18   17   55   56   57                                             
CONECT   19   16   20   21   58                                             
CONECT   20   19   59   60   61                                             
CONECT   21   19   22   34   62                                             
CONECT   22   21   23   63   64                                             
CONECT   23   22   24   65   66                                             
CONECT   24   23   25   26   67                                             
CONECT   25   24   68                                                       
CONECT   26   24   27   69   70                                             
CONECT   27   26   28   29   71                                             
CONECT   28   27   72                                                       
CONECT   29   27   30   73   74                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   75   76   77                                             
CONECT   34   21    8   14   78                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

RDKit          3D

78 79  0  0  0  0  0  0  0  0999 V2000
   -4.7411    3.6843   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    3.9582    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    3.0067    1.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1349    3.2725    2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567    1.6087    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    0.9299    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    0.9573    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -0.3778   -0.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2219   -0.5667   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -1.9074   -1.7298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2361   -2.1121   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -3.0246   -1.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6248   -3.7658   -2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -2.6357   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -3.5543    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -3.1524    1.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9936   -4.0872    0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -4.7835    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.7907    0.7435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8644   -1.1566    2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.9240   -0.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0494    0.5105   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    0.6660   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    2.1211   -0.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9095    2.8019   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    2.2955   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    1.6031   -0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1086    2.1228    1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.7609   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    1.0602    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151    1.5857    1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -0.2089   -0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503   -0.8586    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.2844    0.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6211    2.9269   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794    4.6176   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156    3.4065    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    3.8739   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    4.9911    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481    3.2888    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    2.3497    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    4.0210    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    3.7210    3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -0.7430    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    0.2138   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -0.6235   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -1.8736   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -3.1657   -3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -1.6605   -3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -1.5623   -3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -3.7184   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -3.2534   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -4.5786   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -3.2331    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -5.3157    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -4.1358    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -5.5391    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -1.9129    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.5858    2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -1.3912    2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.0797    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -1.2910   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    1.0650    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    1.0087   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    0.3346   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.0126   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    2.5061    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    2.6173   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    3.3716   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    1.8961   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    0.5185   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.5334    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    1.3091   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    2.8417   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3931   -0.1285    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -1.4042    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -1.5994    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -1.3841    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
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  3 40  1  1
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  4 42  1  0
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  8 44  1  1
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 34 78  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (3S,5S)-7-[(1S,2R,3S,5R,6R,8S,8ar)-5-hydroxy-3-methoxy-2,6-dimethyl-8-[(2-methylbutanoyl)oxy]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid	Generator

Chemical Formula

C₂₆H₄₄O₈

Average Mass

484.6300 Da

Monoisotopic Mass

484.30362 Da

IUPAC Name

methyl (3S,5S)-7-[(1S,2R,3S,5R,6R,8S,8aR)-5-hydroxy-3-methoxy-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

Traditional Name

methyl (3S,5S)-7-[(1S,2R,3S,5R,6R,8S,8aR)-5-hydroxy-3-methoxy-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)C2=C[C@@H](OC)[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)OC)[C@@H]12

InChI Identifier

InChI=1S/C26H44O8/c1-7-14(2)26(31)34-22-10-15(3)25(30)20-13-21(32-5)16(4)19(24(20)22)9-8-17(27)11-18(28)12-23(29)33-6/h13-19,21-22,24-25,27-28,30H,7-12H2,1-6H3/t14?,15-,16-,17+,18+,19+,21-,22+,24-,25-/m1/s1

InChI Key

HEXISAIDDNYBOX-BIZSTCAJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Monascus purpureus	NPAtlas	23659665

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	1.86	ALOGPS
logP	2.08	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	127.96 m³·mol⁻¹	ChemAxon
Polarizability	54.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013628

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586871

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu MT, Wang AL, Sun Z, Li JJ, Wu XL, Liu YX, Shang XY: Cytotoxic monacolin analogs from Monascus purpureus-fermented rice. J Asian Nat Prod Res. 2013;15(6):600-9. doi: 10.1080/10286020.2013.790379. Epub 2013 May 10. [PubMed:23659665 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]
Rossouw HM, Nagel SE, Pillay TS: Comparability of 11 different equations for estimating LDL cholesterol on different analysers. Clin Chem Lab Med. 2021 Aug 11. pii: cclm-2021-0747. doi: 10.1515/cclm-2021-0747. [PubMed:34384146 ]
Winkel P, Hilden J, Jakobsen JC, Lindschou J, Jensen GB, Kjoller E, Sajadieh A, Kastrup J, Kolmos HJ, Larsson A, Arnlov J, Bjerre M, Gluud C: A screening method to spot biomarkers that may warn of serious events in a chronic disease - illustrated by cardiological CLARICOR trial data. Clin Chem Lab Med. 2021 Aug 12. pii: cclm-2021-0333. doi: 10.1515/cclm-2021-0333. [PubMed:34384145 ]
Lombardi Y, Hiesse C, Ridel C, Touzot M: From combined heart-kidney to kidney transplantation program: what nephrologists should know about dilated cardiomyopathy. Transpl Int. 2021 Aug;34(8):1573-1575. doi: 10.1111/tri.13948. [PubMed:34384144 ]
Kennedy LJ, Cukier S, Khoury L, Steeves D: 'You drink at home so they can go to work safely': A case study exploring alcohol marketing during the COVID-19 pandemic. Drug Alcohol Rev. 2021 Aug 12. doi: 10.1111/dar.13374. [PubMed:34384143 ]

Showing NP-Card for Monacolin P (NP0011764)

MOL for NP0011764 (Monacolin P)

3D MOL for NP0011764 (Monacolin P)

3D SDF for NP0011764 (Monacolin P)

3D-SDF for NP0011764 (Monacolin P)

PDB for NP0011764 (Monacolin P)

3D PDB for NP0011764 (Monacolin P)

SMILES for NP0011764 (Monacolin P)

INCHI for NP0011764 (Monacolin P)

Structure for NP0011764 (Monacolin P)

3D Structure for NP0011764 (Monacolin P)