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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:16:53 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035320

Secondary Accession Numbers

HMDB35320

Metabolite Identification

Common Name

Cucurbitaxanthin B

Description

Cucurbitaxanthin B belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a small amount of articles have been published on Cucurbitaxanthin B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061308222D          

 44 47  0  0  0  0            999 V2000
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 44 40  1  0  0  0  0
M  END

HMDB0035320
     RDKit          3D
Cucurbitaxanthin B
100103  0  0  0  0  0  0  0  0999 V2000
    3.2922   -0.3387   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061308222D          

 44 47  0  0  0  0            999 V2000
   -1.2346   -2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -4.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9017   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4880   -1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671   -5.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -4.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -3.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341   -1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9459    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -3.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -4.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -3.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7709    0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9480   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1824    0.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -2.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3615   -1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 29  1  1  0  0  0  0
 29 15  2  0  0  0  0
 29 17  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  2  0  0  0  0
 30 18  1  0  0  0  0
 31  3  1  0  0  0  0
 31 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32  4  1  0  0  0  0
 32 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35  5  1  0  0  0  0
 35  6  1  0  0  0  0
 35 25  1  0  0  0  0
 36  7  1  0  0  0  0
 36  8  1  0  0  0  0
 36 27  1  0  0  0  0
 37  9  1  0  0  0  0
 37 28  1  0  0  0  0
 38 10  1  0  0  0  0
 38 26  1  0  0  0  0
 39 23  1  0  0  0  0
 39 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 24  1  0  0  0  0
 40 35  1  0  0  0  0
 40 38  1  0  0  0  0
 41 33  1  0  0  0  0
 42 37  1  0  0  0  0
 43 34  1  0  0  0  0
 43 39  1  0  0  0  0
 44 38  1  0  0  0  0
 44 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035320

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C\C=C(\C)/C=C/C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19-,32-20+

> <INCHI_KEY>
WBXYNQBROQPCES-CIGGGVHVSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.36293976733754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1E,3Z,5E,7Z,9Z,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
8.20

> <JCHEM_LOGP>
7.257461110666667

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.155475980277217

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.692463330746836

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
192.327

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E,3Z,5E,7Z,9Z,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035320
     RDKit          3D
Cucurbitaxanthin B
100103  0  0  0  0  0  0  0  0999 V2000
    3.2922   -0.3387   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    0.8829    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    1.0418    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    2.1786    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    2.3755    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    1.4991    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.3290    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    2.8681    2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    1.1520    1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    0.4969    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    0.3257    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -0.1310    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -0.5686   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358   -0.6315    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0825   -0.7870    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2713   -1.3369    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1081   -2.1567    1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3779   -2.7343    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2023   -3.6122    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2804   -3.3271   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3985   -2.3638   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3296   -2.2414   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8339   -1.0370   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1406   -0.4164   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3489    0.7686   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1913    0.2153    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    1.9331    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    1.7218    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369    2.7729    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4450    2.6266    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705    3.7912    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.3369   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880    1.1306   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693   -0.2071   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472   -1.2124   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   -2.3246   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9356   -2.1533   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801   -0.6346   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -0.5180   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099   -0.0431   -2.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9986   -1.9984    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1055   -0.5185    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2949    0.3418    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1708   -0.3900   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -1.1260   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.1251   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -0.7964   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    0.2613    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    2.9163    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    3.3094    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    0.6105    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    2.4398    3.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    3.5036    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    2.8238    3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    1.4490    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    0.1713    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    0.7271    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553   -1.2555   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156   -0.8708   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    0.4225   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0920   -0.9216   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0212   -0.5037    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4704   -4.1407    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892   -2.9831    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9361   -4.3394   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7673   -4.2311   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7349   -3.6742   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9019   -2.7847   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2332   -2.2922   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1552   -1.1879   -2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7091   -0.3776   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1107    1.5833   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033    1.1571   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9873    0.5086   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0862    0.5032   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8044    1.1946    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4215   -0.4451    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    2.9058    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513    0.7741   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326    3.7563    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    3.6784    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895    3.7696   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305    4.7509    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    0.4638   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9817    1.9385   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699   -3.2845   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959   -2.3983   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2600   -2.7525   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182   -1.1213   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575   -1.0456   -3.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765    0.4948   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585    0.8687   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2079    0.2835   -3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769   -0.7877   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8234   -2.1614    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8418   -2.5789   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9341    1.2156    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3384    0.7663    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8553   -0.1971    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9525    0.0287   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 18 16  1  0
 38 34  1  0
 24 16  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.305  -5.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.974  -6.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.361  -7.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.635  -2.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.017  -0.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.019  -1.985   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.471  -5.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.263  -3.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.778  -5.172   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.844  -3.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.644  -9.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.979 -10.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.361  -6.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.639  -5.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.642  -7.729   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.311  -9.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.974  -7.733   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.642  -6.954   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.693  -7.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.972  -4.642   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.030  -5.429   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.302  -2.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.698  -4.657   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.637  -3.098   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.966   0.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.278  -0.989   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.307  -6.961   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.309  -7.726   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.028  -6.969   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.970  -3.102   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.506   0.344   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.198  -0.993   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.510  -2.324   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.970  -2.326   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -15.274   1.678   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.450  -4.479   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.831  -0.250   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.741  -3.658   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   35                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   36                                                            
CONECT    9   37                                                            
CONECT   10   38                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15   11   29                                                       
CONECT   16   12   30                                                       
CONECT   17   13   29                                                       
CONECT   18   14   30                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   23   31                                                       
CONECT   22   24   32                                                       
CONECT   23   21   39                                                       
CONECT   24   22   40                                                       
CONECT   25   33   35                                                       
CONECT   26   33   38                                                       
CONECT   27   34   36                                                       
CONECT   28   34   37                                                       
CONECT   29    1   15   17                                                  
CONECT   30    2   16   18                                                  
CONECT   31    3   19   21                                                  
CONECT   32    4   20   22                                                  
CONECT   33   25   26   41                                                  
CONECT   34   27   28   43                                                  
CONECT   35    5    6   25   40                                             
CONECT   36    7    8   27   39                                             
CONECT   37    9   28   39   42                                             
CONECT   38   10   26   40   44                                             
CONECT   39   23   36   37   43                                             
CONECT   40   24   35   38   44                                             
CONECT   41   33                                                            
CONECT   42   37                                                            
CONECT   43   34   39                                                       
CONECT   44   38   40                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0035320
HETATM    1  C1  UNL     1       3.292  -0.339  -0.453  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.930   0.883   0.339  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.659   1.042   0.704  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.276   2.179   1.471  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.003   2.376   1.858  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.044   1.499   1.529  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.295   1.329   1.734  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.227   2.868   2.793  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.599   1.152   1.949  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.437   0.497   1.050  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.808   0.326   1.321  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.824  -0.131   0.778  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.790  -0.569  -0.745  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.936  -0.632   0.181  1.00  0.00           C  
HETATM   15  C15 UNL     1      -9.083  -0.787   0.950  1.00  0.00           C  
HETATM   16  C16 UNL     1     -10.271  -1.337   0.277  1.00  0.00           C  
HETATM   17  O1  UNL     1     -11.108  -2.157   1.170  1.00  0.00           O  
HETATM   18  C17 UNL     1     -10.378  -2.734   0.132  1.00  0.00           C  
HETATM   19  C18 UNL     1      -9.202  -3.612   0.501  1.00  0.00           C  
HETATM   20  C19 UNL     1     -11.280  -3.327  -0.925  1.00  0.00           C  
HETATM   21  C20 UNL     1     -12.399  -2.364  -1.288  1.00  0.00           C  
HETATM   22  O2  UNL     1     -13.330  -2.241  -0.282  1.00  0.00           O  
HETATM   23  C21 UNL     1     -11.834  -1.037  -1.688  1.00  0.00           C  
HETATM   24  C22 UNL     1     -11.141  -0.416  -0.501  1.00  0.00           C  
HETATM   25  C23 UNL     1     -10.349   0.769  -1.080  1.00  0.00           C  
HETATM   26  C24 UNL     1     -12.191   0.215   0.399  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.896   1.933   0.587  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.191   1.722   0.274  1.00  0.00           C  
HETATM   29  C27 UNL     1       6.137   2.773   0.514  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.445   2.627   0.295  1.00  0.00           C  
HETATM   31  C29 UNL     1       8.371   3.791   0.560  1.00  0.00           C  
HETATM   32  C30 UNL     1       7.995   1.337  -0.066  1.00  0.00           C  
HETATM   33  C31 UNL     1       9.288   1.131  -0.297  1.00  0.00           C  
HETATM   34  C32 UNL     1       9.769  -0.207  -0.651  1.00  0.00           C  
HETATM   35  O3  UNL     1       8.947  -1.212  -0.049  1.00  0.00           O  
HETATM   36  C33 UNL     1       9.699  -2.325  -0.413  1.00  0.00           C  
HETATM   37  C34 UNL     1       9.936  -2.153  -1.895  1.00  0.00           C  
HETATM   38  C35 UNL     1       9.680  -0.635  -2.067  1.00  0.00           C  
HETATM   39  C36 UNL     1       8.287  -0.518  -2.596  1.00  0.00           C  
HETATM   40  C37 UNL     1      10.710  -0.043  -2.990  1.00  0.00           C  
HETATM   41  C38 UNL     1      10.999  -1.998   0.301  1.00  0.00           C  
HETATM   42  C39 UNL     1      11.105  -0.518   0.002  1.00  0.00           C  
HETATM   43  C40 UNL     1      11.295   0.342   1.210  1.00  0.00           C  
HETATM   44  O4  UNL     1      12.171  -0.390  -0.895  1.00  0.00           O  
HETATM   45  H1  UNL     1       2.511  -1.126  -0.238  1.00  0.00           H  
HETATM   46  H2  UNL     1       3.351  -0.125  -1.532  1.00  0.00           H  
HETATM   47  H3  UNL     1       4.244  -0.796  -0.074  1.00  0.00           H  
HETATM   48  H4  UNL     1       0.949   0.261   0.381  1.00  0.00           H  
HETATM   49  H5  UNL     1       2.026   2.916   1.770  1.00  0.00           H  
HETATM   50  H6  UNL     1      -0.078   3.309   2.452  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.741   0.610   0.836  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.561   2.440   3.481  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.956   3.504   2.002  1.00  0.00           H  
HETATM   54  H10 UNL     1      -3.267   2.824   3.036  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.152   1.449   2.844  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.876   0.171   0.192  1.00  0.00           H  
HETATM   57  H13 UNL     1      -6.177   0.727   2.386  1.00  0.00           H  
HETATM   58  H14 UNL     1      -5.255  -1.256  -0.172  1.00  0.00           H  
HETATM   59  H15 UNL     1      -6.616  -0.871  -1.335  1.00  0.00           H  
HETATM   60  H16 UNL     1      -5.507   0.423  -0.898  1.00  0.00           H  
HETATM   61  H17 UNL     1      -8.092  -0.922  -0.855  1.00  0.00           H  
HETATM   62  H18 UNL     1      -9.021  -0.504   1.961  1.00  0.00           H  
HETATM   63  H19 UNL     1      -9.470  -4.141   1.446  1.00  0.00           H  
HETATM   64  H20 UNL     1      -8.289  -2.983   0.680  1.00  0.00           H  
HETATM   65  H21 UNL     1      -8.936  -4.339  -0.285  1.00  0.00           H  
HETATM   66  H22 UNL     1     -11.767  -4.231  -0.486  1.00  0.00           H  
HETATM   67  H23 UNL     1     -10.735  -3.674  -1.823  1.00  0.00           H  
HETATM   68  H24 UNL     1     -12.902  -2.785  -2.192  1.00  0.00           H  
HETATM   69  H25 UNL     1     -14.233  -2.292  -0.676  1.00  0.00           H  
HETATM   70  H26 UNL     1     -11.155  -1.188  -2.555  1.00  0.00           H  
HETATM   71  H27 UNL     1     -12.709  -0.378  -1.946  1.00  0.00           H  
HETATM   72  H28 UNL     1     -11.111   1.583  -1.256  1.00  0.00           H  
HETATM   73  H29 UNL     1      -9.603   1.157  -0.398  1.00  0.00           H  
HETATM   74  H30 UNL     1      -9.987   0.509  -2.102  1.00  0.00           H  
HETATM   75  H31 UNL     1     -13.086   0.503  -0.190  1.00  0.00           H  
HETATM   76  H32 UNL     1     -11.804   1.195   0.803  1.00  0.00           H  
HETATM   77  H33 UNL     1     -12.421  -0.445   1.260  1.00  0.00           H  
HETATM   78  H34 UNL     1       3.703   2.906   0.992  1.00  0.00           H  
HETATM   79  H35 UNL     1       5.451   0.774  -0.149  1.00  0.00           H  
HETATM   80  H36 UNL     1       5.833   3.756   0.885  1.00  0.00           H  
HETATM   81  H37 UNL     1       8.662   3.678   1.617  1.00  0.00           H  
HETATM   82  H38 UNL     1       9.189   3.770  -0.169  1.00  0.00           H  
HETATM   83  H39 UNL     1       7.830   4.751   0.453  1.00  0.00           H  
HETATM   84  H40 UNL     1       7.360   0.464  -0.163  1.00  0.00           H  
HETATM   85  H41 UNL     1       9.982   1.939  -0.227  1.00  0.00           H  
HETATM   86  H42 UNL     1       9.270  -3.284  -0.136  1.00  0.00           H  
HETATM   87  H43 UNL     1      10.996  -2.398  -2.114  1.00  0.00           H  
HETATM   88  H44 UNL     1       9.260  -2.752  -2.508  1.00  0.00           H  
HETATM   89  H45 UNL     1       7.618  -1.121  -1.947  1.00  0.00           H  
HETATM   90  H46 UNL     1       8.257  -1.046  -3.595  1.00  0.00           H  
HETATM   91  H47 UNL     1       7.877   0.495  -2.640  1.00  0.00           H  
HETATM   92  H48 UNL     1      11.159   0.869  -2.556  1.00  0.00           H  
HETATM   93  H49 UNL     1      10.208   0.284  -3.921  1.00  0.00           H  
HETATM   94  H50 UNL     1      11.477  -0.788  -3.297  1.00  0.00           H  
HETATM   95  H51 UNL     1      10.823  -2.161   1.398  1.00  0.00           H  
HETATM   96  H52 UNL     1      11.842  -2.579  -0.069  1.00  0.00           H  
HETATM   97  H53 UNL     1      11.934   1.216   0.887  1.00  0.00           H  
HETATM   98  H54 UNL     1      10.338   0.766   1.600  1.00  0.00           H  
HETATM   99  H55 UNL     1      11.855  -0.197   2.026  1.00  0.00           H  
HETATM  100  H56 UNL     1      12.953   0.029  -0.458  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   27
CONECT    3    4   48
CONECT    4    5    5   49
CONECT    5    6   50
CONECT    6    7    7   51
CONECT    7    8    9
CONECT    8   52   53   54
CONECT    9   10   10   55
CONECT   10   11   56
CONECT   11   12   12   57
CONECT   12   13   14
CONECT   13   58   59   60
CONECT   14   15   15   61
CONECT   15   16   62
CONECT   16   17   18   24
CONECT   17   18
CONECT   18   19   20
CONECT   19   63   64   65
CONECT   20   21   66   67
CONECT   21   22   23   68
CONECT   22   69
CONECT   23   24   70   71
CONECT   24   25   26
CONECT   25   72   73   74
CONECT   26   75   76   77
CONECT   27   28   28   78
CONECT   28   29   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   33   33   84
CONECT   33   34   85
CONECT   34   35   38   42
CONECT   35   36
CONECT   36   37   41   86
CONECT   37   38   87   88
CONECT   38   39   40
CONECT   39   89   90   91
CONECT   40   92   93   94
CONECT   41   42   95   96
CONECT   42   43   44
CONECT   43   97   98   99
CONECT   44  100
END

HMDB0035320
     RDKit          3D
Cucurbitaxanthin B
100103  0  0  0  0  0  0  0  0999 V2000
    3.2922   -0.3387   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    0.8829    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    1.0418    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    2.1786    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    2.3755    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    1.4991    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.3290    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    2.8681    2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    1.1520    1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    0.4969    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    0.3257    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -0.1310    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -0.5686   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358   -0.6315    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0825   -0.7870    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2713   -1.3369    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1081   -2.1567    1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3779   -2.7343    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2023   -3.6122    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2804   -3.3271   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3985   -2.3638   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3296   -2.2414   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8339   -1.0370   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1406   -0.4164   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3489    0.7686   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1913    0.2153    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    1.9331    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    1.7218    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369    2.7729    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4450    2.6266    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705    3.7912    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.3369   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880    1.1306   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693   -0.2071   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472   -1.2124   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   -2.3246   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9356   -2.1533   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801   -0.6346   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -0.5180   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099   -0.0431   -2.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9986   -1.9984    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1055   -0.5185    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2949    0.3418    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1708   -0.3900   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3507   -0.1251   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -0.7964   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    0.2613    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    2.9163    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    3.3094    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    0.6105    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    2.4398    3.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    3.5036    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    2.8238    3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    1.4490    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    0.1713    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    0.7271    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553   -1.2555   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156   -0.8708   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    0.4225   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0920   -0.9216   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0212   -0.5037    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4704   -4.1407    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892   -2.9831    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9361   -4.3394   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7673   -4.2311   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7349   -3.6742   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9019   -2.7847   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2332   -2.2922   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1552   -1.1879   -2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7091   -0.3776   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1107    1.5833   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033    1.1571   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9873    0.5086   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0862    0.5032   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8044    1.1946    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4215   -0.4451    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    2.9058    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513    0.7741   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326    3.7563    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    3.6784    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895    3.7696   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305    4.7509    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    0.4638   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9817    1.9385   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699   -3.2845   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959   -2.3983   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2600   -2.7525   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182   -1.1213   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575   -1.0456   -3.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765    0.4948   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585    0.8687   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2079    0.2835   -3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769   -0.7877   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8234   -2.1614    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8418   -2.5789   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9341    1.2156    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3384    0.7663    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8553   -0.1971    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9525    0.0287   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,3's,5R,5'r,6R,6's)-3,6:4',5'-Diepoxy-5,5',6,6'-tetrahydro-3',5-dihydroxy-beta,beta-carotene	HMDB
3,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5-diol	HMDB

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.8702

Monoisotopic Molecular Weight

600.41786028

IUPAC Name

1-[(1E,3Z,5E,7Z,9Z,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

Traditional Name

CAS Registry Number

107390-61-4

SMILES

C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C\C=C(\C)/C=C/C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19-,32-20+

InChI Key

WBXYNQBROQPCES-CIGGGVHVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Oxepane
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035320)

Source

Endogenous

Endogenous (HMDB: HMDB0035320)

Plant

Plant (HMDB: HMDB0035320)
Cucurbitaceae (HMDB: HMDB0035320)

Animal

Animal (HMDB: HMDB0035320)

Exogenous

Food

Food (HMDB: HMDB0035320)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Gourd

Winter squash (FooDB: FOOD00283)
Japanese pumpkin (FooDB: FOOD00886)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035320)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035320)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035320)

Lipid metabolism pathway (HMDB: HMDB0035320)

Cellular process

Cell signaling (HMDB: HMDB0035320)

Biochemical process

Lipid transport (HMDB: HMDB0035320)

Role

Biological role

Energy source (HMDB: HMDB0035320)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0035320)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035320)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 - 182 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00046 g/L	ALOGPS
logP	8.2	ALOGPS
logP	7.26	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.33 m³·mol⁻¹	ChemAxon
Polarizability	74.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	249.905	31661259
DarkChem	[M-H]-	242.915	31661259
DeepCCS	[M-2H]-	288.316	30932474
DeepCCS	[M+Na]+	262.612	30932474
AllCCS	[M+H]+	264.5	32859911
AllCCS	[M+H-H2O]+	263.0	32859911
AllCCS	[M+NH4]+	265.9	32859911
AllCCS	[M+Na]+	266.3	32859911
AllCCS	[M-H]-	240.3	32859911
AllCCS	[M+Na-2H]-	244.8	32859911
AllCCS	[M+HCOO]-	249.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitaxanthin B	C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C\C=C(\C)/C=C/C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O	5629.5	Standard polar	33892256
Cucurbitaxanthin B	C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C\C=C(\C)/C=C/C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O	4507.8	Standard non polar	33892256
Cucurbitaxanthin B	C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C\C=C(\C)/C=C/C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O	4583.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitaxanthin B,1TMS,isomer #1	CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O	4437.8	Semi standard non polar	33892256
Cucurbitaxanthin B,1TMS,isomer #2	CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C12OC1(C)CC(O)CC2(C)C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C	4463.1	Semi standard non polar	33892256
Cucurbitaxanthin B,2TMS,isomer #1	CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C	4415.4	Semi standard non polar	33892256
Cucurbitaxanthin B,1TBDMS,isomer #1	CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O	4670.6	Semi standard non polar	33892256
Cucurbitaxanthin B,1TBDMS,isomer #2	CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C12OC1(C)CC(O)CC2(C)C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	4696.2	Semi standard non polar	33892256
Cucurbitaxanthin B,2TBDMS,isomer #1	CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)/C=C/C=C(C)\C=C\C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C(C)(C)C	4894.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitaxanthin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-2000090000-343a479313d129be9f4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitaxanthin B GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-4200009000-0f84f31ee8495762f0e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitaxanthin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitaxanthin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitaxanthin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitaxanthin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitaxanthin B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitaxanthin B GC-MS ("Cucurbitaxanthin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 10V, Positive-QTOF	splash10-001i-0175895000-a25d198810836f20c34c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 20V, Positive-QTOF	splash10-03e9-0395310000-537b327ef86b0752210a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 40V, Positive-QTOF	splash10-08fs-3492100000-ee29fc153dbb80224d69	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 10V, Negative-QTOF	splash10-0002-0100090000-cae1ae6eb80b22f1aa4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 20V, Negative-QTOF	splash10-000t-0100090000-6146b314bf922fbcacf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 40V, Negative-QTOF	splash10-0pbj-2900360000-7193bc86a2637a3152dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 10V, Positive-QTOF	splash10-0ue9-0447297000-c7593087db87e1c06d65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 20V, Positive-QTOF	splash10-0gc0-1223292000-8ba93b79ae9933368f64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 40V, Positive-QTOF	splash10-003j-1924210000-701c28c18f42ceab27b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 10V, Negative-QTOF	splash10-0002-0400090000-a00cc9954b33b66e1315	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 20V, Negative-QTOF	splash10-0002-0203290000-945000aad4eb7905d920	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitaxanthin B 40V, Negative-QTOF	splash10-000b-0537190000-70c019e27773431ad662	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013990

KNApSAcK ID

C00022954

Chemspider ID

35013903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751705

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cucurbitaxanthin B (HMDB0035320)

MOL for HMDB0035320 (Cucurbitaxanthin B)

3D MOL for HMDB0035320 (Cucurbitaxanthin B)

3D SDF for HMDB0035320 (Cucurbitaxanthin B)

3D-SDF for HMDB0035320 (Cucurbitaxanthin B)

PDB for HMDB0035320 (Cucurbitaxanthin B)

3D PDB for HMDB0035320 (Cucurbitaxanthin B)

SMILES for HMDB0035320 (Cucurbitaxanthin B)

INCHI for HMDB0035320 (Cucurbitaxanthin B)

Structure for HMDB0035320 (Cucurbitaxanthin B)

3D Structure for HMDB0035320 (Cucurbitaxanthin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra