Astaxanthin
precursor
Showing entry for Astaxanthin
Identification
- PhytoHub ID
- PHUB000344
- Name
- Astaxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 472-61-7
- Average Mass
- 596.852
- Monoisotopic Mass
- 596.386560154
- Chemical Formula
- C40H52O4
- IUPAC Name
- (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
- InChI Key
- MQZIGYBFDRPAKN-UWFIBFSHSA-N
- InChI Identifier
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
- SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
- Structure
Structure for Astaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 6.67e-04 g/l
- LogS (ALOGPS)
- -5.95
- LogP (ALOGPS)
- 7.40
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 10
- Polar Surface Area
- 74.6
- Refractivity
- 195.98260000000008
- Polarizability
- 73.74748916450507
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.5105688194131655
- pKa (strongest acidic)
- 13.071697897767281
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 40968
- PubChem
- 5281224
- MetaboLights
- MTBLC40968
- PeakForestCompound
- 000296
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (147.117,0.00900901);(173.134,0.004004);(174.134,0.001001);(189.128,0.001001);(201.128,0.002002);(203.142,0.002002);(219.137,0.001001);(221.153,0.001001);(267.171,0.001001);(273.183,0.001001);(285.183,0.003003);(287.199,0.003003);(288.206,0.001001);(297.18,0.003003);(299.197,0.002002);(311.2,0.001001);(312.207,0.001001);(357.065,0.002002);(358.069,0.001001);(359.232,0.002002);(361.251,0.003003);(363.233,0.002002);(377.247,0.004004);(379.262,0.01101101);(380.264,0.002002);(389.243,0.001001);(429.272,0.002002);(430.279,0.001001);(433.267,0.002002);(434.281,0.001001);(443.293,0.002002);(451.286,0.001001);(473.303,0.001001);(474.307,0.001001);(491.314,0.004004);(492.32,0.001001);(504.323,0.002002);(505.33,0.002002);(551.392,0.001001);(561.371,0.00500501);(562.38,0.003003);(564.075,0.00600601);(564.874,0.001001);(565.072,0.00600601);(565.873,0.002002);(566.068,0.003003);(567.068,0.002002);(578.371,0.001001);(579.383,0.03203203);(580.387,0.01201201);(581.389,0.003003);(596.097,0.002002);(596.118,0.001001);(596.185,0.002002);(596.307,0.004004);(596.34,0.004004);(596.384,0.11811812);(596.871,0.001001);(596.921,0.001001);(597.042,0.002002);(597.09,0.00500501);(597.13,0.001001);(597.166,0.003003);(597.213,0.00500501);(597.253,0.002002);(597.275,0.002002);(597.298,0.002002);(597.325,0.00500501);(597.341,0.00500501);(597.394,1.0);(597.456,0.002002);(597.477,0.002002);(597.516,0.00600601);(597.55,0.002002);(597.582,0.002002);(597.856,0.001001);(597.892,0.003003);(598.073,0.002002);(598.111,0.001001);(598.152,0.001001);(598.193,0.002002);(598.218,0.002002);(598.258,0.002002);(598.311,0.003003);(598.337,0.003003);(598.397,0.37337337);(598.446,0.002002);(598.466,0.002002);(598.489,0.002002);(598.52,0.003003);(598.902,0.001001);(599.11,0.001001);(599.126,0.002002);(599.15,0.002002);(599.175,0.00700701);(599.218,0.00900901);(599.277,0.001001);(599.315,0.00500501);(599.348,0.003003);(599.4,0.07207207);(599.448,0.002002);(599.465,0.002002);(599.487,0.002002);(599.536,0.01601602);(599.575,0.001001);(600.075,0.001001);(600.119,0.001001);(600.168,0.003003);(600.197,0.001001);(600.221,0.002002);(600.335,0.001001);(600.394,0.00500501);(600.422,0.003003);(600.542,0.00500501) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (107.085,0.05705706);(109.101,0.03603604);(111.08,0.04404404);(119.086,0.07907908);(133.065,0.07207207);(133.102,0.08308308);(135.08,0.15615616);(135.117,0.04404404);(137.096,0.05505506);(145.101,0.08508509);(147.117,1.0);(148.121,0.11211211);(155.107,0.03503504);(157.101,0.0990991);(159.117,0.10610611);(161.096,0.03803804);(161.132,0.05505506);(163.075,0.04704705);(169.101,0.03903904);(171.116,0.09109109);(173.132,0.35835836);(174.136,0.05105105);(183.117,0.05305305);(185.132,0.11311311);(187.112,0.04704705);(187.147,0.05205205);(189.127,0.06506507);(195.116,0.04304304);(197.132,0.08708709);(199.148,0.04804805);(201.127,0.25625626);(202.13,0.03603604);(203.142,0.11911912);(207.116,0.03503504);(209.132,0.11111111);(211.148,0.11111111);(213.127,0.07307307);(215.143,0.0990991);(219.138,0.0970971);(221.132,0.04304304);(221.153,0.03703704);(223.147,0.07307307);(225.163,0.06006006);(227.142,0.04904905);(231.137,0.04004004);(233.153,0.05305305);(235.148,0.03603604);(237.164,0.04204204);(253.159,0.04304304);(255.174,0.05005005);(261.164,0.04404404);(267.173,0.05205205);(269.188,0.04604605);(273.184,0.04804805);(275.18,0.05805806);(279.173,0.04004004);(281.19,0.05605606);(285.184,0.15915916);(286.188,0.03903904);(287.2,0.1041041);(293.19,0.04704705);(297.184,0.07607608);(299.2,0.09409409);(311.2,0.05605606);(345.22,0.03803804);(351.231,0.03803804);(359.235,0.04204204);(361.252,0.03803804);(363.232,0.05205205);(377.246,0.08908909);(378.251,0.03903904);(379.263,0.11411411);(389.248,0.03603604);(429.278,0.03903904);(473.305,0.04104104);(504.323,0.04204204);(505.328,0.04404404);(561.373,0.06106106);(579.382,0.17417417);(580.387,0.07507508);(596.385,0.18818819);(597.393,0.45445445);(598.396,0.19219219);(599.4,0.04104104) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (379.262,0.011);(579.383,0.032);(580.387,0.012);(596.384,0.118);(597.394,1.0);(598.397,0.373);(599.218,0.01);(599.4,0.073);(599.536,0.016) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (107.085,0.057);(109.101,0.036);(111.08,0.045);(119.086,0.079);(133.065,0.072);(133.102,0.083);(135.08,0.157);(135.117,0.044);(137.096,0.055);(145.101,0.085);(147.117,1.0);(148.121,0.113);(155.107,0.035);(157.101,0.099);(159.117,0.107);(161.096,0.038);(161.132,0.055);(163.075,0.047);(169.101,0.039);(171.116,0.091);(173.132,0.358);(174.136,0.051);(183.117,0.054);(185.132,0.113);(187.112,0.047);(187.147,0.052);(189.127,0.065);(195.116,0.043);(197.132,0.088);(199.148,0.048);(201.127,0.257);(202.13,0.036);(203.142,0.119);(207.116,0.035);(209.132,0.111);(211.148,0.112);(213.127,0.073);(215.143,0.1);(219.138,0.097);(221.132,0.043);(221.153,0.037);(223.147,0.074);(225.163,0.06);(227.142,0.049);(231.137,0.04);(233.153,0.054);(235.148,0.037);(237.164,0.042);(253.159,0.043);(255.174,0.05);(261.164,0.044);(267.173,0.052);(269.188,0.046);(273.184,0.049);(275.18,0.058);(279.173,0.04);(281.19,0.056);(285.184,0.159);(286.188,0.04);(287.2,0.104);(293.19,0.047);(297.184,0.076);(299.2,0.095);(311.2,0.056);(345.22,0.038);(351.231,0.038);(359.235,0.042);(361.252,0.038);(363.232,0.052);(377.246,0.089);(378.251,0.039);(379.263,0.115);(389.248,0.036);(429.278,0.039);(473.305,0.041);(504.323,0.042);(505.328,0.044);(561.373,0.061);(579.382,0.174);(580.387,0.075);(596.385,0.189);(597.393,0.454);(598.396,0.192);(599.4,0.041) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Crustaceans | Aquatic foods | Publications | Show | |
| Pink salmon | Aquatic foods | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available