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Showing NP-Card for B-Carotene (NP0001197)

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Record Information
Version2.0
Created at2005-11-16 15:48:42 UTC
Updated at2024-09-17 15:44:29 UTC
NP-MRD IDNP0001197
Secondary Accession NumbersNone
Natural Product Identification
Common NameB-Carotene
DescriptionB-Carotene is a carotenoid that is a precursor of vitamin A. It is administered to reduce the severity of photosensitivity reactions in patients with erythropoietic protoporphyria (porphyria, erythropoietic). (From Reynolds JEF(Ed): Martindale: The Extra Pharmacopoeia (electronic version). Micromedex, Inc, Engewood, CO, 1995.) -- Pubchem; Carotene is an orange photosynthetic pigment important for photosynthesis. It is responsible for the orange colour of the carrot and many other fruits and vegetables. It contributes to photosynthesis by transmitting the light energy it absorbs to chlorophyll. Chemically, carotene is a terpene. It is the dimer of retinol (vitamin A) and comes in two primary forms: Alpha- and beta-carotene. Gamma-, delta- and epsilon-carotene also exist. Carotene can be stored in the liver and converted to vitamin A as needed. Beta-carotene is an anti-oxidant and such can be useful for curbing the excess of damaging free radicals in the body. However, the usefulness of beta-carotene as a dietary supplement (i.E. Taken as a pill) is still subject to debate. Beta-carotene is fat-soluble, so a small amount of fat is needed to absorb it into the body. -- Wikipedia.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001197 (B-Carotene)


  Mrv1652309042000032D          

 40 41  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0001197 (B-Carotene)

HMDB0000561
     RDKit          3D
beta-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
   11.2340    4.4055   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0001197 (B-Carotene)


  Mrv1652309042000032D          

 40 41  0  0  0  0            999 V2000
   -6.7893   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  2  0  0  0  0
  1 36  1  0  0  0  0
  1  2  1  0  0  0  0
 31  3  1  0  0  0  0
 36  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 34  2  0  0  0  0
 27 39  1  0  0  0  0
 34 28  1  0  0  0  0
 39 29  1  0  0  0  0
 28 30  1  0  0  0  0
  4  6  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

> <INCHI_KEY>
OENHQHLEOONYIE-JLTXGRSLSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.05186265150327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
11.124081100000001

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
191.61180000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-carotene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0001197 (B-Carotene)

HMDB0000561
     RDKit          3D
beta-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
   11.2340    4.4055   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9658    3.1219   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013    1.9867   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755    2.1692   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    1.2843   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    1.6415   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386    3.0588   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    0.7126   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    0.9521   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -0.0395   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.2292   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    1.5770   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -0.8117   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.6546   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.6262   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -1.2804   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -2.1247    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -3.5592   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -1.6270    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -2.3654    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5709   -1.7259    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304   -2.3201    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7996   -3.7934    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9670   -1.5107    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1490   -2.0504    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4079   -1.2787    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5345   -1.9420    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4589   -3.4332    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8401   -1.3200    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6461    0.0329    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7126    0.8589    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3576    0.1880    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5190    0.6303    2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7850    0.7243   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885    0.7778   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6840    0.4925    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433   -0.4862   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    0.9231   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7781    2.2520   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4423    3.0937   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649    4.6242   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9985    5.2329   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6591    4.4586    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    3.2145   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0656    0.2545   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    3.2737   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    3.5241    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185    3.6545   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319   -0.3150   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    1.9484   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -1.0609   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    2.3248   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    1.6864   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.9436    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -1.8044   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.3633   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -2.6386   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.2229    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -3.7556   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -4.2063   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -3.9729    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -0.5366    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346   -3.4222    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801   -0.6160    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3578   -4.1456   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -4.2426    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3455   -4.1600    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458   -0.4541    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1691   -3.1433    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4738   -3.8290    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9909   -3.7482    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8150   -3.8005    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3924   -1.1604    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5313   -1.9093    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2190   -0.1402    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6183    0.5414    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1840    1.0346    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5856    1.8541    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7679    1.3680    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0237   -0.2324    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1692    1.1421    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9705    1.4462   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5313   -0.0851   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5462    1.3470   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7761    0.4000    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4523    1.2492    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3169   -0.4758    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   -0.9856   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0419   -1.2647   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965   -0.4180   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6943    0.6541   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9161    0.1558   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3358    2.8092   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759    2.1774   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7530    4.1364   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9552    2.7642    0.0856 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 17 19  1  0
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 20 21  1  0
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 22 23  1  0
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 24 25  2  0
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 27 29  1  0
 29 30  1  0
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 32 33  1  0
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  3 35  1  0
 35 36  1  0
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 40  2  1  0
 32 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
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  9 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
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 14 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
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 24 68  1  0
 25 69  1  0
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 28 71  1  0
 28 72  1  0
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 34 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
M  END
Download

PDB for NP0001197 (B-Carotene)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0     -12.673  -0.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.340   0.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.007  -2.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.341  -0.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.006  -0.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.341  -1.971   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.672   0.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.339  -0.431   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.672   1.879   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.005   0.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.671  -0.431   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.338   0.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.004  -0.431   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.338   1.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.670   0.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.663  -0.431   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.997   0.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.331  -0.431   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.664   0.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.331  -1.971   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.998  -0.431   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.332   0.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.665  -0.431   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.999   0.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.665  -1.971   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.333  -0.431   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.667   0.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.000   2.649   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.334   0.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.334   1.879   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.673  -1.971   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.340  -2.741   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.333   2.649   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.667   1.879   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.777   1.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.007   0.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.237   1.673   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.230  -1.765   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.000  -0.431   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.770  -1.765   0.000  0.00  0.00           C+0
CONECT    1   31   36    2                                                  
CONECT    2    1    5                                                       
CONECT    3   31    6                                                       
CONECT    4   36    6                                                       
CONECT    5    2    7                                                       
CONECT    6    3    4                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26   34   39                                                  
CONECT   28   34   30                                                       
CONECT   29   39   30                                                       
CONECT   30   28   29                                                       
CONECT   31    1    3   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   27   28   33                                                  
CONECT   35   36                                                            
CONECT   36    1    4   35   37                                             
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   27   29   38   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END
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3D PDB for NP0001197 (B-Carotene)

COMPND    HMDB0000561
HETATM    1  C1  UNL     1      11.234   4.405  -0.554  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.966   3.122  -0.738  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.201   1.987  -0.806  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.776   2.169  -0.690  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.827   1.284  -0.700  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.389   1.641  -0.572  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.039   3.059  -0.462  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.465   0.713  -0.574  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.027   0.952  -0.451  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.171  -0.040  -0.457  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.730   0.229  -0.330  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.158   1.577  -0.236  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.878  -0.812  -0.315  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.461  -0.655  -0.189  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.436  -1.626  -0.158  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.830  -1.280  -0.023  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.839  -2.125   0.042  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.533  -3.559  -0.033  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.169  -1.627   0.195  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.288  -2.365   0.301  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.571  -1.726   0.453  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.730  -2.320   0.599  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.800  -3.793   0.620  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.967  -1.511   0.738  1.00  0.00           C  
HETATM   25  C25 UNL     1     -10.149  -2.050   0.897  1.00  0.00           C  
HETATM   26  C26 UNL     1     -11.408  -1.279   1.045  1.00  0.00           C  
HETATM   27  C27 UNL     1     -12.535  -1.942   1.196  1.00  0.00           C  
HETATM   28  C28 UNL     1     -12.459  -3.433   1.206  1.00  0.00           C  
HETATM   29  C29 UNL     1     -13.840  -1.320   1.365  1.00  0.00           C  
HETATM   30  C30 UNL     1     -13.646   0.033   2.044  1.00  0.00           C  
HETATM   31  C31 UNL     1     -12.713   0.859   1.187  1.00  0.00           C  
HETATM   32  C32 UNL     1     -11.358   0.188   1.046  1.00  0.00           C  
HETATM   33  C33 UNL     1     -10.519   0.630   2.235  1.00  0.00           C  
HETATM   34  C34 UNL     1     -10.785   0.724  -0.259  1.00  0.00           C  
HETATM   35  C35 UNL     1      11.989   0.778  -0.994  1.00  0.00           C  
HETATM   36  C36 UNL     1      12.684   0.493   0.349  1.00  0.00           C  
HETATM   37  C37 UNL     1      11.243  -0.486  -1.336  1.00  0.00           C  
HETATM   38  C38 UNL     1      13.136   0.923  -2.006  1.00  0.00           C  
HETATM   39  C39 UNL     1      13.778   2.252  -2.033  1.00  0.00           C  
HETATM   40  C40 UNL     1      13.442   3.094  -0.822  1.00  0.00           C  
HETATM   41  H1  UNL     1      10.665   4.624  -1.461  1.00  0.00           H  
HETATM   42  H2  UNL     1      11.998   5.233  -0.458  1.00  0.00           H  
HETATM   43  H3  UNL     1      10.659   4.459   0.390  1.00  0.00           H  
HETATM   44  H4  UNL     1       9.395   3.215  -0.567  1.00  0.00           H  
HETATM   45  H5  UNL     1       9.066   0.255  -0.785  1.00  0.00           H  
HETATM   46  H6  UNL     1       5.973   3.274  -0.676  1.00  0.00           H  
HETATM   47  H7  UNL     1       7.290   3.524   0.518  1.00  0.00           H  
HETATM   48  H8  UNL     1       7.619   3.654  -1.244  1.00  0.00           H  
HETATM   49  H9  UNL     1       6.832  -0.315  -0.675  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.659   1.948  -0.340  1.00  0.00           H  
HETATM   51  H11 UNL     1       4.531  -1.061  -0.555  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.848   2.325  -0.730  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.223   1.686  -0.873  1.00  0.00           H  
HETATM   54  H14 UNL     1       2.025   1.944   0.787  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.326  -1.804  -0.407  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.082   0.363  -0.102  1.00  0.00           H  
HETATM   57  H17 UNL     1      -0.066  -2.639  -0.237  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.099  -0.223   0.029  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.674  -3.756  -0.752  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.376  -4.206  -0.345  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.164  -3.973   0.928  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.346  -0.537   0.241  1.00  0.00           H  
HETATM   63  H23 UNL     1      -5.135  -3.422   0.263  1.00  0.00           H  
HETATM   64  H24 UNL     1      -6.580  -0.616   0.445  1.00  0.00           H  
HETATM   65  H25 UNL     1      -8.358  -4.146  -0.299  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.812  -4.243   0.566  1.00  0.00           H  
HETATM   67  H27 UNL     1      -8.346  -4.160   1.529  1.00  0.00           H  
HETATM   68  H28 UNL     1      -8.846  -0.454   0.693  1.00  0.00           H  
HETATM   69  H29 UNL     1     -10.169  -3.143   0.916  1.00  0.00           H  
HETATM   70  H30 UNL     1     -13.474  -3.829   1.288  1.00  0.00           H  
HETATM   71  H31 UNL     1     -11.991  -3.748   0.229  1.00  0.00           H  
HETATM   72  H32 UNL     1     -11.815  -3.800   2.041  1.00  0.00           H  
HETATM   73  H33 UNL     1     -14.392  -1.160   0.419  1.00  0.00           H  
HETATM   74  H34 UNL     1     -14.531  -1.909   2.020  1.00  0.00           H  
HETATM   75  H35 UNL     1     -13.219  -0.140   3.049  1.00  0.00           H  
HETATM   76  H36 UNL     1     -14.618   0.541   2.131  1.00  0.00           H  
HETATM   77  H37 UNL     1     -13.184   1.035   0.203  1.00  0.00           H  
HETATM   78  H38 UNL     1     -12.586   1.854   1.675  1.00  0.00           H  
HETATM   79  H39 UNL     1      -9.768   1.368   1.895  1.00  0.00           H  
HETATM   80  H40 UNL     1     -10.024  -0.232   2.674  1.00  0.00           H  
HETATM   81  H41 UNL     1     -11.169   1.142   2.985  1.00  0.00           H  
HETATM   82  H42 UNL     1      -9.971   1.446  -0.050  1.00  0.00           H  
HETATM   83  H43 UNL     1     -10.531  -0.085  -0.952  1.00  0.00           H  
HETATM   84  H44 UNL     1     -11.546   1.347  -0.824  1.00  0.00           H  
HETATM   85  H45 UNL     1      13.776   0.400   0.239  1.00  0.00           H  
HETATM   86  H46 UNL     1      12.452   1.249   1.111  1.00  0.00           H  
HETATM   87  H47 UNL     1      12.317  -0.476   0.790  1.00  0.00           H  
HETATM   88  H48 UNL     1      10.862  -0.986  -0.434  1.00  0.00           H  
HETATM   89  H49 UNL     1      12.042  -1.265  -1.692  1.00  0.00           H  
HETATM   90  H50 UNL     1      10.596  -0.418  -2.206  1.00  0.00           H  
HETATM   91  H51 UNL     1      12.694   0.654  -2.992  1.00  0.00           H  
HETATM   92  H52 UNL     1      13.916   0.156  -1.813  1.00  0.00           H  
HETATM   93  H53 UNL     1      13.336   2.809  -2.913  1.00  0.00           H  
HETATM   94  H54 UNL     1      14.876   2.177  -2.191  1.00  0.00           H  
HETATM   95  H55 UNL     1      13.753   4.136  -1.106  1.00  0.00           H  
HETATM   96  H56 UNL     1      13.955   2.764   0.086  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3   40
CONECT    3    4   35
CONECT    4    5    5   44
CONECT    5    6   45
CONECT    6    7    8    8
CONECT    7   46   47   48
CONECT    8    9   49
CONECT    9   10   10   50
CONECT   10   11   51
CONECT   11   12   13   13
CONECT   12   52   53   54
CONECT   13   14   55
CONECT   14   15   15   56
CONECT   15   16   57
CONECT   16   17   17   58
CONECT   17   18   19
CONECT   18   59   60   61
CONECT   19   20   20   62
CONECT   20   21   63
CONECT   21   22   22   64
CONECT   22   23   24
CONECT   23   65   66   67
CONECT   24   25   25   68
CONECT   25   26   69
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   28   70   71   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33   34
CONECT   33   79   80   81
CONECT   34   82   83   84
CONECT   35   36   37   38
CONECT   36   85   86   87
CONECT   37   88   89   90
CONECT   38   39   91   92
CONECT   39   40   93   94
CONECT   40   95   96
END
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SMILES for NP0001197 (B-Carotene)

C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
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INCHI for NP0001197 (B-Carotene)

InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
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View in JSmolView NMR Assignments
Synonyms
ValueSource
1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)ChEBI
all-trans-beta-CaroteneChEBI
beta-KarotinChEBI
all-trans-b-CaroteneGenerator
all-trans-Β-caroteneGenerator
b-KarotinGenerator
Β-karotinGenerator
b-CaroteneGenerator
Β-caroteneGenerator
(all-e)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bisHMDB
(all-e)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-cyclohexeneHMDB
all-e-b-CaroteneHMDB
all-epsilon-beta-CaroteneHMDB
BetacaroteneHMDB
BetaVitHMDB
CarotabenHMDB
Carotene base 80SHMDB
FOOD Orange 5HMDB
KPMKHMDB
LucaratinHMDB
LucarotinHMDB
LurotinHMDB
ProvateneHMDB
ProvatenolHMDB
Rovimix b-caroteneHMDB
SerlaboHMDB
SolateneHMDB
Hermal brand OF betacaroteneHMDB
Max-caroHMDB
Merck brand OF betacaroteneHMDB
Roche brand OF betacaroteneHMDB
BellaCarotinHMDB
Betacarotene roche brandHMDB
Betacarotene solgar brandHMDB
Marlyn brand OF betacaroteneHMDB
Betacarotene hermal brandHMDB
Max caroHMDB
Solgar brand OF betacaroteneHMDB
3m Brand OF betacaroteneHMDB
Betacarotene 3m brandHMDB
Betacarotene marlyn brandHMDB
Betacarotene merck brandHMDB
Carotene, betaHMDB
MaxCaroHMDB
VetoronHMDB
beta CaroteneHMDB
b CaroteneHMDB
Β caroteneHMDB
beta-CaroteneHMDB
Chemical FormulaC40H56
Average Mass536.8880 Da
Monoisotopic Mass536.43820 Da
IUPAC Name1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
Traditional Nameβ-carotene
CAS Registry Number7235-40-7
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
InChI Identifier
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
InChI KeyOENHQHLEOONYIE-JLTXGRSLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Abramis bramaFooDB
Acacia acuminataLOTUS Database
Acacia dealbataKNApSAcK Database
Acacia decurrensLOTUS Database
Acacia terminalisLOTUS Database
Acanthochitona defilippiiLOTUS Database
Acanthophora spiciferaLOTUS Database
Acca sellowianaLOTUS Database
AcipenserFooDB
AcipenseridaeFooDB
Actinidia chinensisKNApSAcK Database
Actinidia deliciosaKNApSAcK Database
Actinidia macrospermaKNApSAcK Database
African marigoldLOTUS Database
Agaricus bisporusFooDB
Agastache foeniculumLOTUS Database
AgaveFooDB
Allium ampeloprasumFooDB
Allium ascalonicumFooDB
Allium cepaFooDB
Allium cepa L.FooDB
Allium sativumFooDB
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Aloe arborescensKNApSAcK Database
Aloe veraLOTUS Database
Alosa sapidissimaFooDB
AmaranthusFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
Anarhichas lupusFooDB
AnatidaeFooDB
Anethum graveolensFooDB
AnguillaFooDB
AnguilliformesFooDB
Anisomorpha buprestoidesLOTUS Database
Annona cherimolaFooDB
Annona muricataFooDB
Annona reticulataFooDB
Annona squamosaFooDB
Anthriscus cerefoliumFooDB
Aphanizomenon flos-aquaeLOTUS Database
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Arabidopsis thalianaKNApSAcK Database
Arachis hypogaeaFooDB
Arbutus unedoLOTUS Database
Arctium lappaFooDB
Argania spinosaLOTUS Database
Armoracia rusticanaFooDB
Arnica montanaLOTUS Database
Artemia franciscanaLOTUS Database
Artemisia dracunculusFooDB
Artemisia sylvaticaLOTUS Database
Artemisia vulgarisFooDB
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Asparagus officinalisFooDB
Asparagus officinalis L.KNApSAcK Database
Aspergillus giganteusLOTUS Database
AstacideaFooDB
Asterina pectiniferaLOTUS Database
Astragalus falcatusLOTUS Database
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Azadirachta indicaLOTUS Database
Basella albaFooDB
Belone beloneFooDB
Benincasa hispidaFooDB
Bertholletia excelsaFooDB
Beta vulgarisFooDB
Beta vulgaris ssp. ciclaFooDB
Bison bisonFooDB
Blakeslea trisporaLOTUS Database
Borago officinalisFooDB
Bos taurusFooDB
BrachyuraFooDB
Brassica alboglabraFooDB
Brassica junceaFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesKNApSAcK Database
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisKNApSAcK Database
Brassica rapa var. pekinensisFooDB
Brassica rapa var. rapaFooDB
Brosimum alicastrumFooDB
BuccinidaeFooDB
Byrsonima crassifoliaFooDB
Caesalpinia decapetalaKNApSAcK Database
Cajanus cajanFooDB
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capparis spinosaFooDB
Capra aegagrus hircusFooDB
Capsicum annuumKNApSAcK Database
Capsicum annuum var. annuumFooDB
Caragana arborescensKNApSAcK Database
Carica papayaKNApSAcK Database
Carica papaya L.FooDB
CarideaFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Celastrus orbiculatusLOTUS Database
Ceramium rubrumKNApSAcK Database
Ceratonia siliquaFooDB
CervidaeFooDB
Cervus canadensisFooDB
Chamaemelum nobileFooDB
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chlorella vulgarisLOTUS Database
Chlorolobion brauniiLOTUS Database
Chondrus crispusFooDB
Chrysanthemum coronariumFooDB
Cicer arietinumFooDB
CichlidaeFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
Ciona intestinalisLOTUS Database
CirsiumFooDB
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantiifoliaFooDB
Citrus aurantiumLOTUS Database
Citrus latifoliaFooDB
Citrus limonKNApSAcK Database
Citrus maximaFooDB
Citrus paradisiFooDB
Citrus reticulataKNApSAcK Database
Citrus sinensisLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cladonia cornutaLOTUS Database
Clupea harengus harengusFooDB
ClupeinaeFooDB
Cocos nuciferaFooDB
Codonopsis clematideaLOTUS Database
Coffea arabicaKNApSAcK Database
Coffea arabica L.FooDB
Coffea canephoraKNApSAcK Database
Colocasia esculentaFooDB
ColumbidaeFooDB
Corbicula japonicaKNApSAcK Database
Corbicula sandaiKNApSAcK Database
Corchorus olitoriusFooDB
CoregonusFooDB
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Crassostrea gigasFooDB
Crassostrea virginicaFooDB
Crateva religiosaFooDB
Crocus sativusFooDB
Ctenopharyngodon idellaLOTUS Database
Cucumis meloFooDB
Cucumis metuliferusFooDB
Cucumis sativusLOTUS Database
Cucumis sativus L.FooDB
CucurbitaFooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Cucurbita pepoLOTUS Database
Cuminum cyminumFooDB
Curcuma longaFooDB
CyclopteridaeFooDB
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cynara scolymusFooDB
Cyprinus carpioFooDB
Cytisus scopariusKNApSAcK Database
Daucus carotaKNApSAcK Database
Daucus carota ssp. sativusFooDB
Desmarestia aculeataLOTUS Database
DioscoreaFooDB
Dioscorea pentaphyllaFooDB
Dioscorea spp.KNApSAcK Database
DiospyrosFooDB
Diospyros kakiKNApSAcK Database
Dromaius novaehollandiaeFooDB
Dunaliella salinaLOTUS Database
Durio zibethinusFooDB
Dysphania ambrosioidesFooDB
Elaeagnus angustifoliaLOTUS Database
ElaeisFooDB
Eleocharis dulcisFooDB
Eleutherococcus sessiliflorusLOTUS Database
Ellisolandia elongataLOTUS Database
EngraulidaeFooDB
Engraulis encrasicolusFooDB
Ephedra equisetinaLOTUS Database
Epicoccum nigrumLOTUS Database
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Eruca vesicaria subsp. SativaFooDB
Erythrotrichia carneaLOTUS Database
Eschscholzia californicaLOTUS Database
Esox luciusFooDB
EucheumaFooDB
Eugenia unifloraFooDB
Euglena sanguineaLOTUS Database
Euglena viridisLOTUS Database
Eutrema japonicumFooDB
Eutreptiella gymnasticaLOTUS Database
Fagopyrum esculentumFooDB
Feijoa sellowianaKNApSAcK Database
Ficus caricaFooDB
Foeniculum vulgareFooDB
Fontinalis antipyreticaLOTUS Database
Fragaria x ananassaFooDB
GadiformesFooDB
GadusFooDB
Gadus macrocephalusFooDB
Gadus morhuaFooDB
Gallus gallusFooDB
Garcinia mangostanaFooDB
Gardenia jasminoidesKNApSAcK Database
GastropodaFooDB
Gelliodes callistaLOTUS Database
Ginkgo bilobaFooDB
Glycine maxKNApSAcK Database
Gnaphalium uliginosumLOTUS Database
Gonyaulax polyedraLOTUS Database
GossypiumFooDB
Grammatophora oceanicaLOTUS Database
Grifola frondosaFooDB
Gymnodinium catenatumLOTUS Database
Halocynthia roretziLOTUS Database
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Heliopsis helianthoidesLOTUS Database
Hemerocallis fulvaLOTUS Database
Heterosigma akashiwoLOTUS Database
Hibiscus sabbariffaFooDB
Hibiscus syriacusLOTUS Database
HippoglossusFooDB
Hippoglossus hippoglossusFooDB
Hippoglossus stenolepisFooDB
Hippophae rhamnoidesFooDB
Hofmeisteria schaffneriKNApSAcK Database
Homarus americanusFooDB
Homo sapiensLOTUS Database
Hoplostethus atlanticusFooDB
Hordeum vulgareFooDB
Ia ioLOTUS Database
Ianthella flabelliformisLOTUS Database
Ictalurus punctatusFooDB
Ipomoea aquaticaFooDB
Ipomoea batatasKNApSAcK Database
JuglansFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Lablab purpureusFooDB
Laburnum anagyroidesKNApSAcK Database
Lactuca sativaFooDB
Lagenaria sicerariaFooDB
Lagopus mutaFooDB
LaminariaFooDB
Laminaria digitataLOTUS Database
Lens culinarisFooDB
Lepidium sativumFooDB
LeporidaeFooDB
Lepus timidusFooDB
Ligia exoticaLOTUS Database
Lilium pumilumLOTUS Database
Limanda limandaFooDB
Linum usitatissimumFooDB
Litchi chinensisFooDB
Litsea acutivenaLOTUS Database
Lonicera japonicaLOTUS Database
Lota lotaFooDB
Luffa aegyptiacaFooDB
LupinusFooDB
Lupinus angustifoliusLOTUS Database
LutjanidaeFooDB
MacadamiaFooDB
MalusFooDB
Malus pumilaFooDB
Mammea americanaFooDB
Mangifera indicaKNApSAcK Database
Manihot esculentaFooDB
Manilkara zapotaFooDB
Maranta arundinaceaFooDB
Matricaria recutitaFooDB
Mauritia flexuosaLOTUS Database
Medicago arabicaKNApSAcK Database
Medicago cancellataKNApSAcK Database
Medicago carstiensisKNApSAcK Database
Medicago cretaceaKNApSAcK Database
Medicago daghestanicaKNApSAcK Database
Medicago falcataKNApSAcK Database
Medicago glomerataKNApSAcK Database
Medicago hybridaKNApSAcK Database
Medicago marinaKNApSAcK Database
Medicago papillosaKNApSAcK Database
Medicago pironaeKNApSAcK Database
Medicago prostrataKNApSAcK Database
Medicago rupestrisKNApSAcK Database
Medicago ruthenicaKNApSAcK Database
Medicago sativaKNApSAcK Database
Medicago saxatilisKNApSAcK Database
Medicago suffruticosaKNApSAcK Database
Melanogrammus aeglefinusFooDB
Meleagris gallopavoFooDB
Mentha spicataFooDB
Mentha x piperitaFooDB
Meretrix petechialisLOTUS Database
Merlangius merlangusFooDB
Metasequoia glyptostroboidesLOTUS Database
Micromesistius poutassouFooDB
Micromonas pusillaLOTUS Database
Micropogonias undulatusFooDB
Microstomus kittFooDB
Mimosa aculeaticarpaLOTUS Database
Molva molvaFooDB
Momordica charantiaKNApSAcK Database
Momordica cochinchinensisKNApSAcK Database
Monarda fistulosaLOTUS Database
MorchellaceaeFooDB
Moringa oleiferaFooDB
Morus albaLOTUS Database
Mugil cephalusFooDB
Murraya euchrestifoliaLOTUS Database
Mus musculusLOTUS Database
Musa acuminataFooDB
Musa x paradisiacaFooDB
Myriactis humilisLOTUS Database
Myristica fragransFooDB
MytilidaeFooDB
Mytilus edulisFooDB
NelumboFooDB
Nelumbo nuciferaFooDB
Nephelium lappaceumFooDB
NephropidaeFooDB
Nephrops norvegicusFooDB
Ocimum basilicumFooDB
Octopus vulgarisFooDB
Olea europaeaFooDB
Oncorhynchus gorbuschaFooDB
Oncorhynchus ketaFooDB
Oncorhynchus kisutchFooDB
Oncorhynchus mykissFooDB
Oncorhynchus nerkaFooDB
Oncorhynchus tshawytschaFooDB
Ononis spinosaKNApSAcK Database
OpuntiaFooDB
Opuntia cochenilliferaFooDB
Origanum majoranaFooDB
Origanum vulgareFooDB
Origanum X majoricumFooDB
Oryza rufipogonFooDB
Oryza sativaFooDB
Oscillatoria princepsLOTUS Database
OsmeridaeFooDB
Osmerus mordaxFooDB
Ovis ariesFooDB
Pachyrhizus erosusFooDB
Palisota barteriLOTUS Database
Pandanus tectoriusKNApSAcK Database
Pangium eduleFooDB
Panicum miliaceumFooDB
Pantoea agglomeransLOTUS Database
Pantoea ananatisLOTUS Database
Panzerina lanataLOTUS Database
PapaverFooDB
Paralithodes brevipesLOTUS Database
Passiflora edulisKNApSAcK Database
Pastinaca sativaFooDB
Patella depressaLOTUS Database
PectinidaeFooDB
Pediomelum esculentumFooDB
Pelagococcus subviridisLOTUS Database
Penaeus japonicusLOTUS Database
PerciformesFooDB
Peridinium bipesLOTUS Database
Persea americanaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phaffia rhodozymaLOTUS Database
Phaseolus coccineusFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisKNApSAcK Database
PhasianidaeFooDB
Phoenix dactyliferaFooDB
Phyllostachys edulisFooDB
PhysalisFooDB
Physalis lagascaeLOTUS Database
Physalis philadelphica var. immaculataFooDB
Phytolacca americanaFooDB
Picea abiesLOTUS Database
Pimenta dioicaFooDB
PinusFooDB
Piper guineenseLOTUS Database
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
Pithecellobium dulceKNApSAcK Database
Pittosporum tobiraLOTUS Database
Planktothrix agardhiiLOTUS Database
PleuronectidaeFooDB
PleuronectiformesFooDB
Pleurotus ostreatusFooDB
PollachiusFooDB
Pollachius pollachiusFooDB
Polystichum tsus-simenseLOTUS Database
Polytoma uvellaLOTUS Database
Portulaca oleraceaFooDB
Potentilla erectaLOTUS Database
Pouteria sapotaFooDB
Prunus armeniacaFooDB
Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Prunus persica var. persicaFooDB
Prunus virginianaFooDB
Psidium cattleianumFooDB
Psidium guajavaKNApSAcK Database
Psophocarpus tetragonolobusFooDB
Pteleopsis hylodendronKNApSAcK Database
Pulicaria paludosaLOTUS Database
Punica granatumFooDB
Pyrus communisFooDB
Pyrus pyrifoliaFooDB
Ramalina capitataLOTUS Database
RanidaeFooDB
Raphanus sativusKNApSAcK Database
Raphanus sativus var. longipinnatusFooDB
Reinhardtius hippoglossoidesFooDB
Renealmia alpiniaLOTUS Database
Rheum rhabarbarumFooDB
Rhinogobius brunneusLOTUS Database
Rhododendron moulmainenseLOTUS Database
Rhodomicrobium vannieliiLOTUS Database
Rhodotorula mucilaginosaLOTUS Database
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
RosaFooDB
Rosa caninaLOTUS Database
Rosa foetidaKNApSAcK Database
Rosa spp.KNApSAcK Database
Rosa villosaLOTUS Database
Rubus idaeusFooDB
Rubus spectabilisFooDB
Rumex acetosaFooDB
Saccharina japonicaFooDB
SalmonidaeFooDB
SalvelinusFooDB
Salvelinus namaycushFooDB
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Sander luciopercaFooDB
Sandersonia aurantiacaLOTUS Database
Sansevieria cylindricaLOTUS Database
Sarcoscypha coccineaLOTUS Database
Satureja hortensis L.FooDB
Scomberomorus maculatusFooDB
ScombridaeFooDB
Scophthalmus maximusFooDB
Scorzonera hispanicaFooDB
SebastesFooDB
Sebastes alutusFooDB
Sebastes viviparusFooDB
Secale cerealeFooDB
Sechium eduleFooDB
Senegalia gaumeriLOTUS Database
Sesamum indicumFooDB
SiluriformesFooDB
Sinapis albaFooDB
Solanum lycopersicumFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum myriacanthumLOTUS Database
Solanum quitoenseFooDB
Solanum tuberosumKNApSAcK Database
SoleidaeFooDB
Sorbus aucupariaLOTUS Database
Spartium junceumKNApSAcK Database
Spinacia oleraceaFooDB
SpirulinaFooDB
SqualiformesFooDB
Squalus acanthiasFooDB
Stenodus leucichthysFooDB
Stenotomus chrysopsFooDB
Sticta canariensisLOTUS Database
StrombidaeFooDB
Struthio camelusFooDB
Sus scrofa domesticaFooDB
Syzygium aromaticumFooDB
Syzygium cuminiFooDB
Syzygium jambosFooDB
Tamarindus indicaFooDB
Taraxacum officinaleFooDB
Terminalia hylodendronLOTUS Database
Tethya aurantiumLOTUS Database
Tetragonia tetragonioidesFooDB
TeuthidaFooDB
Theobroma cacaoFooDB
Thermopsis alternifloraKNApSAcK Database
Thoracosphaera heimiiLOTUS Database
ThunnusFooDB
Thunnus albacaresFooDB
Thunnus thynnusFooDB
Thymus vulgarisFooDB
Trachinotus carolinusFooDB
Trachurus symmetricusFooDB
Tragopogon porrifoliusFooDB
Trigonella foenum-graecumFooDB
Trisopterus esmarkiiFooDB
TriticumFooDB
Triticum aestivumKNApSAcK Database
Triticum durumFooDB
Triticum speltaFooDB
Triticum turanicumFooDB
Triumfetta cordifoliaLOTUS Database
Typha angustifoliaFooDB
Ulex europaeusKNApSAcK Database
Ulex galliiKNApSAcK Database
Ulex spp.KNApSAcK Database
Umbilicaria rigidaLOTUS Database
Undaria pinnatifidaFooDB
Urtica dioicaLOTUS Database
VacciniumFooDB
Vaccinium corymbosumFooDB
Vaccinium macrocarponFooDB
Vaccinium myrtillusFooDB
Vaccinium ovalifoliumFooDB
Vaccinium vitis-idaeaFooDB
VanillaFooDB
Verbena officinalisFooDB
Vicia fabaFooDB
Vigna aconitifoliaFooDB
Vigna angularisFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vigna unguiculata var. sesquipedalisFooDB
Viola tricolorLOTUS Database
Virola surinamensisFooDB
VitisFooDB
Vitis rotundifoliaFooDB
Vitis viniferaLOTUS Database
Vitis vinifera L.FooDB
Xanthosoma sagittifoliumFooDB
Xiphias gladiusFooDB
Zea mays L.FooDB
Zingiber officinaleKNApSAcK Database
ZizaniaFooDB
Species Where Detected
Species NameSourceReference
Agrobacterium aurantiacumKNApSAcK Database
Aureococcus anaphagefferensKNApSAcK Database
Clarias fuscusKNApSAcK Database
Corydoras melanistiusKNApSAcK Database
Erwinia herbicola strain Eho10KNApSAcK Database
Erwinia herbicola strain Eho13KNApSAcK Database
Erwinia uredovoraKNApSAcK Database
Euglena gracilisKNApSAcK Database
Flavobacterium sp. Strain R1534KNApSAcK Database
Liobagrus reiniiKNApSAcK Database
Malapterurus electricusKNApSAcK Database
Neurospora crassa YLOKNApSAcK Database
Pelteobagrus nudicepsKNApSAcK Database
Phaeodactylum tricornutumKNApSAcK Database
Plotosus lineatusKNApSAcK Database
Polysiphonia brodiaeiKNApSAcK Database
Polysiphonia urceolataKNApSAcK Database
Pseudobagrus aurantiacusKNApSAcK Database
Silurus asotusKNApSAcK Database
Silurus biwaensisKNApSAcK Database
Silurus lithophilusKNApSAcK Database
Silurus microdorsalisKNApSAcK Database
Streptomyces griseusKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentCarotenes
Alternative Parents
Substituents
  • Carotene
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point183 °CNot Available
Boiling Point654.00 to 657.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.6 mg/mLNot Available
LogP14.764 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
Water Solubility0.00039 g/LALOGPS
logP9.72ALOGPS
logP11.12ChemAxon
logS-6.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity191.61 m³·mol⁻¹ChemAxon
Polarizability72.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000561
DrugBank IDDB06755
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030672
KNApSAcK IDC00000919
Chemspider ID4444129
KEGG Compound IDC02094
BioCyc IDCPD1F-129
BiGG IDNot Available
Wikipedia LinkBeta_Carotene
METLIN IDNot Available
PubChem Compound5280489
PDB IDNot Available
ChEBI ID17579
Good Scents IDrw1105911
References
General References
  1. Rushin WG, Catignani GL, Schwartz SJ: Determination of beta-carotene and its cis isomers in serum. Clin Chem. 1990 Nov;36(11):1986-9. [PubMed:2242585 ]
  2. Vahlquist A, Lee JB, Michaelsson G, Rollman O: Vitamin A in human skin: II Concentrations of carotene, retinol and dehydroretinol in various components of normal skin. J Invest Dermatol. 1982 Aug;79(2):94-7. [PubMed:7097042 ]
  3. Bacic-Vrca V, Skreb F, Cepelak I, Mayer L, Kusic Z, Petres B: The effect of antioxidant supplementation on superoxide dismutase activity, Cu and Zn levels, and total antioxidant status in erythrocytes of patients with Graves' disease. Clin Chem Lab Med. 2005;43(4):383-8. [PubMed:15899653 ]
  4. Wu K, Erdman JW Jr, Schwartz SJ, Platz EA, Leitzmann M, Clinton SK, DeGroff V, Willett WC, Giovannucci E: Plasma and dietary carotenoids, and the risk of prostate cancer: a nested case-control study. Cancer Epidemiol Biomarkers Prev. 2004 Feb;13(2):260-9. [PubMed:14973107 ]
  5. Huang C, Tang YL, Chen CY, Chen ML, Chu CH, Hseu CT: The bioavailability of beta-carotene in stir- or deep-fried vegetables in men determined by measuring the serum response to a single ingestion. J Nutr. 2000 Mar;130(3):534-40. [PubMed:10702581 ]
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