NP-MRD: Showing NP-Card for amphidinolide H5 (NP0033293)

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Record Information

Version

2.0

Created at

2021-06-19 23:52:58 UTC

Updated at

2021-06-30 00:02:59 UTC

NP-MRD ID

NP0033293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

amphidinolide H5

Provided By

JEOL Database JEOL Logo

Description

(1S,6Z,10R,12R,13S,14R,17R,19R,20Z,24R,26S)-13,14,17-trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]Heptacosa-6,20-diene-8,15-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. amphidinolide H5 is found in Amphidinium. amphidinolide H5 was first documented in 2007 (Oguchi, K., et al.). Based on a literature review very few articles have been published on (1S,6Z,10R,12R,13S,14R,17R,19R,20Z,24R,26S)-13,14,17-trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]Heptacosa-6,20-diene-8,15-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101523D          

 92 93  0  0  0  0            999 V2000
   -1.7448    0.0215    4.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -0.7427    3.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -1.6309    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -1.2662    2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155   -2.3382    2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    0.1843    2.4067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2962    0.5689    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    0.5232    0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9919    0.4001    0.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6907   -0.9810   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    1.0428   -1.3290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9292    1.1770   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    2.2714   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.0668   -2.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1680   -1.2350   -2.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.3668   -2.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0252   -1.2094   -1.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -1.0239   -3.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5102   -2.4241   -3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.1110   -2.9203 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3217    0.0466   -3.4536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7710   -0.0529   -2.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8251   -0.0584   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    1.2952   -2.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.3606   -3.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    2.3581   -4.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    3.5521   -3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    4.0092   -4.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    4.1604   -2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.7896   -1.3374 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5924    3.1709    0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8193    2.7313    0.8077 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4542    2.0964    2.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6897    0.8179    1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2714    0.9977    1.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    0.3345    3.0766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3508   -1.1076    3.1678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0180   -1.3068    3.9206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8113   -2.8008    4.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -0.7069    3.1292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9937    0.6978    5.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.0080    5.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -2.6890    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562   -3.3442    2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588   -2.3026    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -2.2188    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    0.8555    2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    1.6463    3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899    0.0559    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1785    0.3265    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -0.1058    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    1.5601    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.8678    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.2908    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    2.0528   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    0.4732   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    0.2211   -3.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -1.3631   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    0.5663   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -2.0061   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -0.3959   -4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -2.4023   -4.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -3.1300   -2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -2.8241   -4.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.1292   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -2.0494   -3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    0.0022   -4.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -0.9699   -3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.8021   -3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    0.5700   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    4.8246   -3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972    3.1862   -4.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    4.3667   -5.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    5.0262   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    3.1001   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    4.6965   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    3.8915    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    2.3109   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    3.6036    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    2.0241    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    2.8171    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784    1.8784    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.0896    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.8611    4.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -1.6354    3.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -1.5586    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.7960    4.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -3.3606    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -3.2213    4.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -2.9735    4.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    0.3451    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.2107    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0  0  0  0
 31 30  1  0  0  0  0
 40 38  1  0  0  0  0
 30 29  1  0  0  0  0
 11 12  1  0  0  0  0
 29 27  2  0  0  0  0
 38 37  1  0  0  0  0
 27 25  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
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  2  1  2  0  0  0  0
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 38 39  1  0  0  0  0
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  4  3  2  0  0  0  0
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M  END

     RDKit          3D

 92 93  0  0  0  0  0  0  0  0999 V2000
   -1.7448    0.0215    4.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -0.7427    3.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -1.6309    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -1.2662    2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155   -2.3382    2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    0.1843    2.4067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2962    0.5689    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    0.5232    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.4001    0.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6907   -0.9810   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    1.0428   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    1.1770   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    2.2714   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.0668   -2.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1680   -1.2350   -2.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.3668   -2.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0252   -1.2094   -1.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -1.0239   -3.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5102   -2.4241   -3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.1110   -2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0466   -3.4536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7710   -0.0529   -2.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.0584   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    1.2952   -2.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.3606   -3.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    2.3581   -4.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    3.5521   -3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9890    3.7896   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    3.1709    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3508   -1.1076    3.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1785    0.3265    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6116    1.5601    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101523D          

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M  END
> <DATABASE_ID>
NP0033293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])OC(=O)\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])\C([H])=C(C([H])([H])[H])/[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-26(18-33)16-24(6)30(36)31(37)27(35)17-25(34)15-23(5)22(4)13-19/h10,13,20,23-26,28-31,33-34,36-37H,1,7-9,11-12,14-18H2,2-6H3/b21-10-,22-13-/t20-,23-,24-,25-,26-,28+,29+,30+,31+/m1/s1

> <INCHI_KEY>
HACKTJQRQVRVIX-OWGQLULDSA-N

> <FORMULA>
C32H52O8

> <MOLECULAR_WEIGHT>
564.76

> <EXACT_MASS>
564.366218634

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
62.84748694767568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6Z,10R,12R,13S,14R,17R,19R,20Z,24R,26S)-13,14,17-trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
4.585772678666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.007871371363485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.374755016973772

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7723250311361634

> <JCHEM_POLAR_SURFACE_AREA>
136.82000000000002

> <JCHEM_REFRACTIVITY>
156.167

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6Z,10R,12R,13S,14R,17R,19R,20Z,24R,26S)-13,14,17-trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 93  0  0  0  0  0  0  0  0999 V2000
   -1.7448    0.0215    4.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -0.7427    3.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -1.6309    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -1.2662    2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155   -2.3382    2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    0.1843    2.4067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2962    0.5689    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    0.5232    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.4001    0.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6907   -0.9810   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    1.0428   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    1.1770   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    2.2714   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.0668   -2.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1680   -1.2350   -2.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.3668   -2.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0252   -1.2094   -1.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -1.0239   -3.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5102   -2.4241   -3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.1110   -2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0466   -3.4536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7710   -0.0529   -2.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.0584   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    1.2952   -2.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.3606   -3.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    2.3581   -4.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    3.5521   -3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    4.0092   -4.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    4.1604   -2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.7896   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    3.1709    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    2.7313    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    2.0964    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.8179    1.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2714    0.9977    1.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    0.3345    3.0766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3508   -1.1076    3.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -1.3068    3.9206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8113   -2.8008    4.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -0.7069    3.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    0.6978    5.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.0080    5.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -2.6890    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562   -3.3442    2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588   -2.3026    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -2.2188    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    0.8555    2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    1.6463    3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899    0.0559    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1785    0.3265    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -0.1058    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    1.5601    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.8678    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.2908    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    2.0528   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    0.4732   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    0.2211   -3.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -1.3631   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    0.5663   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -2.0061   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -0.3959   -4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -2.4023   -4.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -3.1300   -2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -2.8241   -4.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.1292   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -2.0494   -3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    0.0022   -4.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -0.9699   -3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.8021   -3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    0.5700   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    4.8246   -3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972    3.1862   -4.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    4.3667   -5.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    5.0262   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    3.1001   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    4.6965   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    3.8915    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    2.3109   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    3.6036    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    2.0241    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    2.8171    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784    1.8784    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.0896    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.8611    4.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -1.6354    3.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -1.5586    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.7960    4.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -3.3606    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -3.2213    4.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -2.9735    4.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    0.3451    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.2107    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
 31 30  1  0
 40 38  1  0
 30 29  1  0
 11 12  1  0
 29 27  2  0
 38 37  1  0
 27 25  1  0
  4  6  1  0
  6  7  1  0
  4  5  1  0
  9 10  1  0
 12 14  1  0
 12 13  2  0
  2  1  2  0
 14 15  1  0
  8  9  1  0
 14 16  1  0
 38 39  1  0
 16 17  1  0
  4  3  2  0
 16 18  1  0
 37 36  1  0
 18 20  1  0
 18 19  1  0
 36 34  1  0
 20 21  1  0
  3  2  1  0
 21 24  1  0
 24 25  1  0
 34 33  1  0
 25 26  2  0
  9 11  1  0
 27 28  1  0
 33 32  1  0
 36 35  1  0
 34 35  1  0
  2 40  1  0
 21 22  1  0
 32 31  1  0
 22 23  1  0
  6 47  1  1
  8 51  1  0
  8 52  1  0
  9 53  1  1
 11 55  1  0
 11 56  1  0
 14 57  1  6
  3 43  1  0
 40 91  1  0
 40 92  1  0
 38 87  1  1
 37 85  1  0
 37 86  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  1 41  1  0
  1 42  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 36 84  1  1
 34 83  1  6
 33 81  1  0
 33 82  1  0
 32 79  1  0
 32 80  1  0
 31 77  1  0
 31 78  1  0
 30 75  1  0
 30 76  1  0
 29 74  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 10 54  1  0
 15 58  1  0
 16 59  1  1
 17 60  1  0
 18 61  1  6
 20 65  1  0
 20 66  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 21 67  1  6
 28 71  1  0
 28 72  1  0
 28 73  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.745   0.022   4.928  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.498  -0.743   3.852  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.512  -1.631   3.318  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.654  -1.266   2.696  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.615  -2.338   2.238  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.044   0.184   2.407  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.296   0.569   3.207  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.254   0.523   0.910  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.992   0.400   0.037  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.691  -0.981  -0.183  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.227   1.043  -1.329  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.929   1.177  -2.100  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.360   2.271  -2.169  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.357  -0.067  -2.811  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.168  -1.235  -2.742  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.078  -0.367  -2.312  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.025  -1.209  -1.150  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.981  -1.024  -3.397  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.510  -2.424  -3.814  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.457  -1.111  -2.920  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.322   0.047  -3.454  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.771  -0.053  -2.953  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.825  -0.058  -1.526  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.765   1.295  -2.994  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.978   2.361  -3.808  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.580   2.358  -4.870  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.309   3.552  -3.244  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.108   4.009  -4.009  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.768   4.160  -2.134  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.989   3.790  -1.337  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.592   3.171   0.003  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.819   2.731   0.808  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.454   2.096   2.153  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.690   0.818   1.998  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.271   0.998   1.901  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.749   0.335   3.077  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.351  -1.108   3.168  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.018  -1.307   3.921  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.811  -2.801   4.195  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.168  -0.707   3.129  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.994   0.698   5.324  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.702  -0.008   5.441  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.283  -2.689   3.446  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.256  -3.344   2.481  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.759  -2.303   1.155  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.588  -2.219   2.724  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.249   0.856   2.752  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.482   1.646   3.134  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.190   0.056   2.836  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.178   0.327   4.269  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.052  -0.106   0.496  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.612   1.560   0.854  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.130   0.868   0.528  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.245  -1.291   0.631  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.639   2.053  -1.214  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.939   0.473  -1.937  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.323   0.221  -3.869  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.395  -1.363  -1.792  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.553   0.566  -1.994  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.473  -2.006  -1.409  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.941  -0.396  -4.297  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.503  -2.402  -4.223  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.535  -3.130  -2.979  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.158  -2.824  -4.603  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.486  -1.129  -1.825  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.913  -2.049  -3.260  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.314   0.002  -4.550  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.247  -0.970  -3.313  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.362   0.802  -3.295  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.143   0.570  -1.224  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.584   4.825  -3.499  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.397   3.186  -4.136  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.401   4.367  -5.001  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.223   5.026  -1.759  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.634   3.100  -1.892  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.582   4.697  -1.169  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.009   3.892   0.590  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.941   2.311  -0.188  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.457   3.604   0.995  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.415   2.024   0.219  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.891   2.817   2.758  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.378   1.878   2.700  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.170   0.090   1.357  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.724   0.861   4.021  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.151  -1.635   3.701  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.288  -1.559   2.169  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.094  -0.796   4.890  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.682  -3.361   3.263  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.673  -3.221   4.725  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.069  -2.974   4.822  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.035   0.345   2.895  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.250  -1.211   2.157  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    1    3   40                                                  
CONECT    3    4    2   43                                                  
CONECT    4    6    5    3                                                  
CONECT    5    4   44   45   46                                             
CONECT    6    8    4    7   47                                             
CONECT    7    6   48   49   50                                             
CONECT    8    6    9   51   52                                             
CONECT    9   10    8   11   53                                             
CONECT   10    9   54                                                       
CONECT   11   12    9   55   56                                             
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   57                                             
CONECT   15   14   58                                                       
CONECT   16   14   17   18   59                                             
CONECT   17   16   60                                                       
CONECT   18   16   20   19   61                                             
CONECT   19   18   62   63   64                                             
CONECT   20   18   21   65   66                                             
CONECT   21   20   24   22   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   22   70                                                       
CONECT   24   21   25                                                       
CONECT   25   27   24   26                                                  
CONECT   26   25                                                            
CONECT   27   29   25   28                                                  
CONECT   28   27   71   72   73                                             
CONECT   29   30   27   74                                                  
CONECT   30   31   29   75   76                                             
CONECT   31   30   32   77   78                                             
CONECT   32   33   31   79   80                                             
CONECT   33   34   32   81   82                                             
CONECT   34   36   33   35   83                                             
CONECT   35   36   34                                                       
CONECT   36   37   34   35   84                                             
CONECT   37   38   36   85   86                                             
CONECT   38   40   37   39   87                                             
CONECT   39   38   88   89   90                                             
CONECT   40   38    2   91   92                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  186    0
END

RDKit          3D

92 93  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₈

Average Mass

564.7600 Da

Monoisotopic Mass

564.36622 Da

IUPAC Name

(1S,6Z,10R,12R,13S,14R,17R,19R,20Z,24R,26S)-13,14,17-trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione

Traditional Name

(1S,6Z,10R,12R,13S,14R,17R,19R,20Z,24R,26S)-13,14,17-trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-6,20-diene-8,15-dione

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])OC(=O)\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])\C([H])=C(C([H])([H])[H])/[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-26(18-33)16-24(6)30(36)31(37)27(35)17-25(34)15-23(5)22(4)13-19/h10,13,20,23-26,28-31,33-34,36-37H,1,7-9,11-12,14-18H2,2-6H3/b21-10-,22-13-/t20-,23-,24-,25-,26-,28+,29+,30+,31+/m1/s1

InChI Key

HACKTJQRQVRVIX-OWGQLULDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amphidinium	JEOL database	Oguchi, K., et al, J. Nat. Prod. 70, 1676 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.16	ALOGPS
logP	4.59	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	156.17 m³·mol⁻¹	ChemAxon
Polarizability	62.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101199159

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Oguchi, K., et al. (2007). Oguchi, K., et al, J. Nat. Prod. 70, 1676 (2007). J. Nat. Prod..

Showing NP-Card for amphidinolide H5 (NP0033293)

MOL for NP0033293 (amphidinolide H5)

3D MOL for NP0033293 (amphidinolide H5)

3D SDF for NP0033293 (amphidinolide H5)

3D-SDF for NP0033293 (amphidinolide H5)

PDB for NP0033293 (amphidinolide H5)

3D PDB for NP0033293 (amphidinolide H5)

SMILES for NP0033293 (amphidinolide H5)

INCHI for NP0033293 (amphidinolide H5)

Structure for NP0033293 (amphidinolide H5)

3D Structure for NP0033293 (amphidinolide H5)