NP-MRD: Showing NP-Card for methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate (NP0008277)

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Record Information

Version

2.0

Created at

2020-12-09 05:54:34 UTC

Updated at

2021-07-15 16:59:56 UTC

NP-MRD ID

NP0008277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate

Provided By

NPAtlas

Description

Methyl glucosyl-3,4-dehydro-apo-8'-lycopenoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate is found in Planococcus maritimus. methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate was first documented in 2008 (PMID: 19194031). Based on a literature review very few articles have been published on Methyl glucosyl-3,4-dehydro-apo-8'-lycopenoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119543D          

 97 97  0  0  0  0            999 V2000
   18.4503    1.2250   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0404    1.1435   -2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0975    1.0657   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4805    1.0639    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6946    0.9949   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2795    0.9702   -2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8027    0.9475   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3943    0.8782   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4063    0.8312    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983    0.7558   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    0.7263   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297    0.7302    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    0.6547    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    0.6618    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    0.5736    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    0.5645    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    0.7458    3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9045   -0.0343    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7124   -1.2860    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -1.2671    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -2.0101    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3682   -1.9980    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2712   -2.7231    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125   -2.7567    0.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4673   -2.3962   -0.3910 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9677   -2.4745   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6999    1.0071   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5643    0.9122   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6165    0.1083   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7578    1.9242   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2154    0.9253   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1651    0.9554    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    0.8645   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282    0.8422    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8138    1.7381   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -0.0019   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7197    0.3576   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3213    0.6001   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1215    0.4852   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    0.7895    3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.1555    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    1.6756    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.9747    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.4326    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    0.4470    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.9878   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -0.5836   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.9251    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.0982    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -1.8308    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.7092    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -3.5128   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -3.4086   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -2.1544   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025   -1.3824    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353   -3.3857   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8834   -2.0286    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1033   -2.0889    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1732   -3.5922   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0223   -3.6470   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8730   -4.4180   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3305   -3.0731   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0690   -0.3425    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9104    2.5872    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3441    1.2608    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7788    1.7339    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9531    3.3214    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2618    0.2489   -0.1193 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END

     RDKit          3D

 97 97  0  0  0  0  0  0  0  0999 V2000
   18.4503    1.2250   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0404    1.1435   -2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0975    1.0657   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4805    1.0639    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6946    0.9949   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2795    0.9702   -2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8027    0.9475   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3943    0.8782   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4063    0.8312    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983    0.7558   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    0.7263   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297    0.7302    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    0.6547    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    0.6618    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    0.5736    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    0.5645    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    0.7458    3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.5556    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.0343    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -0.0381    1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1408    3.9946   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6999    1.0071   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5643    0.9122   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0197    0.5815   -2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7804    2.2818   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119543D          

 97 97  0  0  0  0            999 V2000
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 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 35 87  1  1  0  0  0
 37 88  1  1  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  1  0  0  0
 41 93  1  0  0  0  0
 42 94  1  6  0  0  0
 43 95  1  0  0  0  0
 44 96  1  6  0  0  0
 45 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008277

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O8/c1-26(15-9-10-16-27(2)21-13-23-30(5)35(42)43-8)17-11-18-28(3)19-12-20-29(4)22-14-24-37(6,7)45-36-34(41)33(40)32(39)31(25-38)44-36/h9-23,31-34,36,38-41H,24-25H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,26-15+,27-16+,28-18+,29-20+,30-23+/t31-,32-,33+,34+,36-/m1/s1

> <INCHI_KEY>
WBEFBIPYSADVHW-XUXQCMCFSA-N

> <FORMULA>
C37H52O8

> <MOLECULAR_WEIGHT>
624.815

> <EXACT_MASS>
624.366218634

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
76.03207326710164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4E,6E,8E,12E,14E,16E,18E,20E)-2,6,11,15,19,23-hexamethyl-23-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.3469524083333315

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199939375492917

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2101759067991

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836722508265

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
190.08650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E,6E,8E,12E,14E,16E,18E,20E)-2,6,11,15,19,23-hexamethyl-23-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 97  0  0  0  0  0  0  0  0999 V2000
   18.4503    1.2250   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0404    1.1435   -2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0975    1.0657   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4805    1.0639    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6946    0.9949   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2795    0.9702   -2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8027    0.9475   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3943    0.8782   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4063    0.8312    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983    0.7558   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    0.7263   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297    0.7302    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    0.6547    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    0.6618    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    0.5736    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    0.5645    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    0.7458    3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.5556    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.0343    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -0.0381    1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -0.6686    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.2968   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -0.6370    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -1.2860    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -1.2671    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -2.0101    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -2.7861   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682   -1.9980    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2712   -2.7231    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125   -2.7567    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4673   -2.3962   -0.3910 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9677   -2.4745   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1638   -3.4475   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1480   -1.1695   -0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5494   -0.0754   -0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4935    0.7395    0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8753    2.0074    0.5792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5305    2.0019    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9429    3.2902    2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6901    2.7788   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1408    3.9946   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8502    1.8415   -1.6225 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5119    2.4106   -2.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5775    0.6256   -1.0727 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6999    1.0071   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5643    0.9122   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0197    0.5815   -2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7804    2.2818   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6165    0.1083   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7578    1.9242   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2154    0.9253   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1651    0.9554    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    0.8645   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282    0.8422    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8138    1.7381   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -0.0019   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7197    0.3576   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910    0.7618    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213    0.6001   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798    0.7433    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.4852   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    0.7895    3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.1555    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    1.6756    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.9747    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.4326    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    0.4470    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.9878   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -0.5836   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.9251    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.0982    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -1.8308    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.7092    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -3.5128   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -3.4086   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -2.1544   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025   -1.3824    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353   -3.3857   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8834   -2.0286    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9582   -3.7978    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1033   -2.0889    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1732   -3.5922   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6074   -2.0724   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0223   -3.6470   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8730   -4.4180   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3305   -3.0731   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0690   -0.3425    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9104    2.5872    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3441    1.2608    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7788    1.7339    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9531    3.3214    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7127    2.9184   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1913    4.6518   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8168    1.4822   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2656    1.7917   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8976   -0.0559   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2618    0.2489   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 35  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 11 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 35 87  1  1
 37 88  1  1
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  1
 41 93  1  0
 42 94  1  6
 43 95  1  0
 44 96  1  6
 45 97  1  0
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      18.450   1.225  -1.769  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.040   1.143  -2.029  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.098   1.066  -1.002  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.480   1.064   0.167  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.695   0.995  -1.355  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.280   0.970  -2.782  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.803   0.948  -0.356  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.394   0.878  -0.697  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.406   0.831   0.157  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.998   0.756  -0.264  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.719   0.726  -1.708  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.030   0.730   0.616  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.649   0.655   0.263  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.696   0.662   1.229  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.361   0.574   0.854  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.146   0.565   1.390  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.972   0.746   3.031  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.957   0.556   1.915  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.905  -0.034   1.206  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.578  -0.038   1.773  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.374  -0.669   1.070  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.047  -1.297  -0.204  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.741  -0.637   1.561  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.712  -1.286   0.924  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.078  -1.267   1.383  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.986  -2.010   0.705  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.485  -2.786  -0.446  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.368  -1.998   1.111  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.271  -2.723   0.506  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.713  -2.757   0.871  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.467  -2.396  -0.391  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.968  -2.474  -0.055  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.164  -3.447  -1.427  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.148  -1.169  -0.883  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.549  -0.075  -0.135  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.493   0.740   0.143  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.875   2.007   0.579  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.531   2.002   1.933  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.943   3.290   2.308  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.690   2.779  -0.439  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.141   3.995  -0.792  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.850   1.841  -1.623  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.512   2.411  -2.694  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.578   0.626  -1.073  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.700   1.007  -0.386  0.00  0.00           O+0
HETATM   46  H   UNK     0      18.564   0.912  -0.714  0.00  0.00           H+0
HETATM   47  H   UNK     0      19.020   0.582  -2.488  0.00  0.00           H+0
HETATM   48  H   UNK     0      18.780   2.282  -1.805  0.00  0.00           H+0
HETATM   49  H   UNK     0      13.617   0.108  -3.011  0.00  0.00           H+0
HETATM   50  H   UNK     0      13.758   1.924  -2.997  0.00  0.00           H+0
HETATM   51  H   UNK     0      15.215   0.925  -3.392  0.00  0.00           H+0
HETATM   52  H   UNK     0      14.165   0.955   0.684  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.124   0.865  -1.759  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.628   0.842   1.212  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.814   1.738  -2.171  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.408  -0.002  -2.232  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.720   0.358  -1.931  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.291   0.762   1.692  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.321   0.600  -0.755  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.080   0.743   2.247  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.122   0.485  -0.298  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.049   0.790   3.568  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.471  -0.156   3.011  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.404   1.676   2.839  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.591   0.975   2.876  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.200  -0.433   0.264  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.380   0.447   2.711  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.691  -1.988  -0.637  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.333  -0.584  -0.993  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.958  -1.925   0.051  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.023  -0.098   2.452  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.465  -1.831   0.034  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.453  -0.709   2.221  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.211  -3.513  -0.815  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.623  -3.409  -0.052  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.024  -2.154  -1.242  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.702  -1.382   1.936  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.035  -3.386  -0.344  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.883  -2.029   1.680  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.958  -3.798   1.176  0.00  0.00           H+0
HETATM   81  H   UNK     0     -11.103  -2.089   0.955  0.00  0.00           H+0
HETATM   82  H   UNK     0     -11.173  -3.592  -0.007  0.00  0.00           H+0
HETATM   83  H   UNK     0     -11.607  -2.072  -0.839  0.00  0.00           H+0
HETATM   84  H   UNK     0     -10.022  -3.647  -2.069  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.873  -4.418  -0.981  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.331  -3.073  -2.090  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.069  -0.343   0.812  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.910   2.587   0.711  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.344   1.261   2.036  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.779   1.734   2.741  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.953   3.321   2.339  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.713   2.918  -0.036  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.191   4.652  -0.045  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.817   1.482  -1.907  0.00  0.00           H+0
HETATM   95  H   UNK     0     -11.266   1.792  -2.938  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.898  -0.056  -1.883  0.00  0.00           H+0
HETATM   97  H   UNK     0     -12.262   0.249  -0.119  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5   49   50   51                                             
CONECT    7    5    8   52                                                  
CONECT    8    7    9   53                                                  
CONECT    9    8   10   54                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   55   56   57                                             
CONECT   12   10   13   58                                                  
CONECT   13   12   14   59                                                  
CONECT   14   13   15   60                                                  
CONECT   15   14   16   61                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   62   63   64                                             
CONECT   18   16   19   65                                                  
CONECT   19   18   20   66                                                  
CONECT   20   19   21   67                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   68   69   70                                             
CONECT   23   21   24   71                                                  
CONECT   24   23   25   72                                                  
CONECT   25   24   26   73                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   74   75   76                                             
CONECT   28   26   29   77                                                  
CONECT   29   28   30   78                                                  
CONECT   30   29   31   79   80                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   81   82   83                                             
CONECT   33   31   84   85   86                                             
CONECT   34   31   35                                                       
CONECT   35   34   36   44   87                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   40   88                                             
CONECT   38   37   39   89   90                                             
CONECT   39   38   91                                                       
CONECT   40   37   41   42   92                                             
CONECT   41   40   93                                                       
CONECT   42   40   43   44   94                                             
CONECT   43   42   95                                                       
CONECT   44   42   45   35   96                                             
CONECT   45   44   97                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   35                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  194    0
END

RDKit          3D

97 97  0  0  0  0  0  0  0  0999 V2000
   18.4503    1.2250   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0404    1.1435   -2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0975    1.0657   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4805    1.0639    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6946    0.9949   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2795    0.9702   -2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8027    0.9475   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3943    0.8782   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4063    0.8312    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983    0.7558   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    0.7263   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297    0.7302    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    0.6547    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    0.6618    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    0.5736    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    0.5645    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    0.7458    3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.5556    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.0343    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -0.0381    1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -0.6686    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.2968   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -0.6370    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -1.2860    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -1.2671    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -2.0101    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -2.7861   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682   -1.9980    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2712   -2.7231    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125   -2.7567    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4673   -2.3962   -0.3910 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9677   -2.4745   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1638   -3.4475   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1480   -1.1695   -0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5494   -0.0754   -0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4935    0.7395    0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8753    2.0074    0.5792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5305    2.0019    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9429    3.2902    2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6901    2.7788   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1408    3.9946   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8502    1.8415   -1.6225 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5119    2.4106   -2.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5775    0.6256   -1.0727 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6999    1.0071   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5643    0.9122   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0197    0.5815   -2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7804    2.2818   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6165    0.1083   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7578    1.9242   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2154    0.9253   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1651    0.9554    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    0.8645   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282    0.8422    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8138    1.7381   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -0.0019   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7197    0.3576   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910    0.7618    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213    0.6001   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798    0.7433    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.4852   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    0.7895    3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.1555    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    1.6756    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.9747    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.4326    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    0.4470    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.9878   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -0.5836   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.9251    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.0982    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -1.8308    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.7092    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -3.5128   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -3.4086   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -2.1544   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025   -1.3824    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353   -3.3857   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8834   -2.0286    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9582   -3.7978    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1033   -2.0889    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1732   -3.5922   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6074   -2.0724   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0223   -3.6470   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8730   -4.4180   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3305   -3.0731   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0690   -0.3425    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9104    2.5872    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3441    1.2608    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7788    1.7339    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9531    3.3214    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7127    2.9184   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1913    4.6518   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8168    1.4822   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2656    1.7917   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8976   -0.0559   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2618    0.2489   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl glucosyl-3,4-dehydro-apo-8'-lycopenoic acid	Generator
Methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,11,15,19,23-hexamethyl-23-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid	Generator

Chemical Formula

C₃₇H₅₂O₈

Average Mass

624.8150 Da

Monoisotopic Mass

624.36622 Da

IUPAC Name

methyl (2E,4E,6E,8E,12E,14E,16E,18E,20E)-2,6,11,15,19,23-hexamethyl-23-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

Traditional Name

methyl (2E,4E,6E,8E,12E,14E,16E,18E,20E)-2,6,11,15,19,23-hexamethyl-23-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H52O8/c1-26(15-9-10-16-27(2)21-13-23-30(5)35(42)43-8)17-11-18-28(3)19-12-20-29(4)22-14-24-37(6,7)45-36-34(41)33(40)32(39)31(25-38)44-36/h9-23,31-34,36,38-41H,24-25H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,26-15+,27-16+,28-18+,29-20+,30-23+

InChI Key

WBEFBIPYSADVHW-XUXQCMCFSA-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
Planococcus maritimus	NPAtlas	19194031

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Sugar acid
Fatty acyl
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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
logP	5.65	ALOGPS
logP	5.35	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	190.09 m³·mol⁻¹	ChemAxon
Polarizability	76.03 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

NPAtlas ID

NPA004248

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27023911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584269

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shindo K, Endo M, Miyake Y, Wakasugi K, Morritt D, Bramley PM, Fraser PD, Kasai H, Misawa N: Methyl 5-glucosyl-5,6-dihydro-apo-4,4'-lycopenoate, a novel antioxidative glyco-C(30)-carotenoic acid produced by a marine bacterium Planococcus maritimus [corrected]. J Antibiot (Tokyo). 2008 Dec;61(12):729-35. doi: 10.1038/ja.2008.86. [PubMed:19194031 ]

Showing NP-Card for methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate (NP0008277)

MOL for NP0008277 (methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate)

3D MOL for NP0008277 (methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate)

3D SDF for NP0008277 (methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate)

3D-SDF for NP0008277 (methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate)

PDB for NP0008277 (methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate)

3D PDB for NP0008277 (methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate)

SMILES for NP0008277 (methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate)

INCHI for NP0008277 (methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate)

Structure for NP0008277 (methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate)

3D Structure for NP0008277 (methyl glucosyl-3,4-dehydro-apo-8′-lycopenoate)