Showing metabocard for Neochrome (HMDB0302169)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-23 15:13:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-23 15:13:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0302169 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Neochrome | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Neochrome is a member of the class of compounds known as xanthophylls. Xanthophylls 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. Neochrome is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Neochrome can be found in kiwi, which makes neochrome a potential biomarker for the consumption of this food product. A pre-release version (v0.5) was included with the system disks of the first STs. A proper version 1.0 arrived later, and was bundled with several versions of the ST. Although not officially public domain, this version was often treated as such, and was never actually sold. As a result of this, NEOchrome enjoyed a relatively high level of popularity within the ST community, even in the face of more advanced packages such as DEGAS Elite and Deluxe Paint . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0302169 (Neochrome)Mrv1652309232117142D 54 56 0 0 0 0 999 V2000 2.3038 3.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 3.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 2.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 0.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 2.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -0.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 0.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 3.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6663 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0788 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9038 2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6663 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 4 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 2 0 0 0 0 17 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 44 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 M END 3D MOL for HMDB0302169 (Neochrome)HMDB0302169 RDKit 3D Neochrome 100102 0 0 0 0 0 0 0 0999 V2000 -3.0700 -0.5247 3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.3593 2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 -0.1930 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -0.1397 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -0.2757 1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8928 -0.2415 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6107 -0.4078 2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6831 -0.0087 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4272 -0.3298 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5222 -0.8991 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8815 -1.4255 -2.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8281 -1.0234 -3.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 -2.9320 -2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2121 -0.8997 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6975 0.1707 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0147 0.4859 -2.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7689 -0.2466 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5182 -0.9980 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8229 -2.3967 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0483 -0.3094 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -0.4127 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -0.6521 3.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -0.6825 2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -0.5432 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 -0.5141 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -0.6504 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -0.3693 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.3792 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -0.5240 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -0.5576 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 -0.4490 -2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 -0.6952 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3594 0.0793 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3014 1.0337 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8489 2.3791 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 2.5685 -2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8483 2.8711 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0901 3.2526 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9709 2.8354 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5035 3.4330 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2421 1.4080 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6001 0.5029 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7284 -0.9439 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4052 0.7064 -1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 0.2565 3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 -1.5295 3.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -0.1908 4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 -0.1224 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -0.0010 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 -0.4926 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6362 -0.1069 2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 0.3263 3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4435 -1.4093 3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8473 1.2097 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 -0.1853 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0950 -1.8781 -3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3017 -0.1487 -3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3344 -0.7613 -4.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0092 -3.3289 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7953 -3.3990 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6796 -3.3550 -3.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0272 -1.6658 -3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1044 -0.4395 -4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0728 1.0739 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3531 1.2491 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6581 -0.8381 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7928 0.6951 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9858 -3.0670 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7628 -2.7865 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0342 -2.3712 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.3003 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -0.7615 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -0.7662 3.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 -0.5470 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -1.5459 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 -0.6458 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 0.3657 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -0.2072 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -0.2219 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -0.6049 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 -0.5725 -2.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 -1.2674 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 0.5574 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7415 -1.2805 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 2.2232 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3882 3.5872 -2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8116 1.8544 -3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 3.9739 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8773 2.3529 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2030 2.7838 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6019 3.2780 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6633 4.2874 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9485 3.3709 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 4.4124 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3097 1.1065 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7547 1.0529 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1538 -1.1908 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1666 -1.5271 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7432 -1.3061 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1005 0.0624 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 2 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 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 2 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 20 8 1 0 42 34 1 0 18 10 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 7 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 9 55 1 0 12 56 1 0 12 57 1 0 12 58 1 0 13 59 1 0 13 60 1 0 13 61 1 0 14 62 1 0 14 63 1 0 15 64 1 0 16 65 1 0 17 66 1 0 17 67 1 0 19 68 1 0 19 69 1 0 19 70 1 0 21 71 1 0 22 72 1 0 23 73 1 0 24 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 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 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 3D SDF for HMDB0302169 (Neochrome)Mrv1652309232117142D 54 56 0 0 0 0 999 V2000 2.3038 3.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 3.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 2.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 0.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 2.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -0.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 0.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 3.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6663 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0788 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9038 2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6663 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 4 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 2 0 0 0 0 17 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 44 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 M END > <DATABASE_ID> HMDB0302169 > <DATABASE_NAME> hmdb > <SMILES> [H]\C(=C(/[H])C([H])=C(C)C([H])=C([H])C(\[H])=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)\C(\[H])=C(/C)\C(\[H])=C(\[H])C([H])=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O > <INCHI_IDENTIFIER> InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11-,17-13-,19-14?,28-15+,29-16+,30-18+,31-20- > <INCHI_KEY> ZVKXPPXCNUMUOR-QHRNXSBDSA-N > <FORMULA> C40H56O4 > <MOLECULAR_WEIGHT> 600.884 > <EXACT_MASS> 600.417860283 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 72.73807673538963 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol > <ALOGPS_LOGP> 7.82 > <JCHEM_LOGP> 6.420861304333332 > <ALOGPS_LOGS> -5.82 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.925104777671738 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.004329093520006 > <JCHEM_PKA_STRONGEST_BASIC> -2.7423933654223616 > <JCHEM_POLAR_SURFACE_AREA> 69.92 > <JCHEM_REFRACTIVITY> 193.90590000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.16e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0302169 (Neochrome)HMDB0302169 RDKit 3D Neochrome 100102 0 0 0 0 0 0 0 0999 V2000 -3.0700 -0.5247 3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.3593 2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 -0.1930 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -0.1397 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -0.2757 1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8928 -0.2415 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6107 -0.4078 2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6831 -0.0087 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4272 -0.3298 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5222 -0.8991 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8815 -1.4255 -2.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8281 -1.0234 -3.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 -2.9320 -2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2121 -0.8997 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6975 0.1707 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0147 0.4859 -2.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7689 -0.2466 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5182 -0.9980 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8229 -2.3967 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0483 -0.3094 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -0.4127 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -0.6521 3.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -0.6825 2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -0.5432 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 -0.5141 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -0.6504 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -0.3693 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.3792 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -0.5240 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -0.5576 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 -0.4490 -2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 -0.6952 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3594 0.0793 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3014 1.0337 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8489 2.3791 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 2.5685 -2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8483 2.8711 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0901 3.2526 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9709 2.8354 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5035 3.4330 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2421 1.4080 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6001 0.5029 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7284 -0.9439 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4052 0.7064 -1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 0.2565 3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 -1.5295 3.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -0.1908 4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 -0.1224 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -0.0010 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 -0.4926 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6362 -0.1069 2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 0.3263 3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4435 -1.4093 3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8473 1.2097 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 -0.1853 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0950 -1.8781 -3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3017 -0.1487 -3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3344 -0.7613 -4.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0092 -3.3289 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7953 -3.3990 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6796 -3.3550 -3.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0272 -1.6658 -3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1044 -0.4395 -4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0728 1.0739 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3531 1.2491 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6581 -0.8381 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7928 0.6951 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9858 -3.0670 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7628 -2.7865 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0342 -2.3712 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.3003 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -0.7615 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -0.7662 3.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 -0.5470 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -1.5459 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 -0.6458 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 0.3657 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -0.2072 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -0.2219 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -0.6049 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 -0.5725 -2.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 -1.2674 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 0.5574 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7415 -1.2805 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 2.2232 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3882 3.5872 -2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8116 1.8544 -3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 3.9739 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8773 2.3529 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2030 2.7838 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6019 3.2780 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6633 4.2874 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9485 3.3709 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 4.4124 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3097 1.1065 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7547 1.0529 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1538 -1.1908 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1666 -1.5271 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7432 -1.3061 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1005 0.0624 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 2 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 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 2 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 20 8 1 0 42 34 1 0 18 10 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 7 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 9 55 1 0 12 56 1 0 12 57 1 0 12 58 1 0 13 59 1 0 13 60 1 0 13 61 1 0 14 62 1 0 14 63 1 0 15 64 1 0 16 65 1 0 17 66 1 0 17 67 1 0 19 68 1 0 19 69 1 0 19 70 1 0 21 71 1 0 22 72 1 0 23 73 1 0 24 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 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 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 PDB for HMDB0302169 (Neochrome)HEADER PROTEIN 23-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-SEP-21 0 HETATM 1 H UNK 0 4.300 6.699 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 3.530 5.366 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.990 5.366 0.000 0.00 0.00 C+0 HETATM 4 H UNK 0 1.220 6.699 0.000 0.00 0.00 H+0 HETATM 5 C UNK 0 1.220 4.032 0.000 0.00 0.00 C+0 HETATM 6 H UNK 0 2.760 4.032 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 -0.320 4.032 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.090 5.366 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.090 2.698 0.000 0.00 0.00 C+0 HETATM 10 H UNK 0 -2.630 2.698 0.000 0.00 0.00 H+0 HETATM 11 C UNK 0 -0.320 1.365 0.000 0.00 0.00 C+0 HETATM 12 H UNK 0 1.220 1.365 0.000 0.00 0.00 H+0 HETATM 13 C UNK 0 -1.090 0.031 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 -2.630 0.031 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 -0.320 -1.303 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.090 -2.637 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.220 -1.303 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 2.126 -0.057 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 3.590 -0.533 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.429 0.999 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.924 0.237 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.258 -0.533 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 7.591 0.237 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 6.258 -2.073 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.924 -2.843 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.914 -4.023 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.934 -4.023 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.590 -2.073 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.126 -2.549 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.300 4.032 0.000 0.00 0.00 C+0 HETATM 31 H UNK 0 5.840 4.032 0.000 0.00 0.00 H+0 HETATM 32 C UNK 0 3.530 2.698 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.990 2.698 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.300 1.365 0.000 0.00 0.00 C+0 HETATM 35 H UNK 0 3.796 -0.090 0.000 0.00 0.00 H+0 HETATM 36 C UNK 0 5.840 1.365 0.000 0.00 0.00 C+0 HETATM 37 H UNK 0 7.109 0.491 0.000 0.00 0.00 H+0 HETATM 38 C UNK 0 6.610 2.698 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 5.070 2.698 0.000 0.00 0.00 H+0 HETATM 40 C UNK 0 8.150 2.698 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.920 1.365 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.920 4.032 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 10.460 4.032 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.000 4.032 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.770 5.366 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 11.323 5.892 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.038 6.882 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.310 5.366 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 15.080 4.032 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 16.620 4.032 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 14.310 2.698 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.770 2.698 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 12.717 1.159 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 11.464 1.882 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 30 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 29 CONECT 18 17 19 CONECT 19 18 20 21 28 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 27 28 CONECT 26 25 CONECT 27 25 CONECT 28 25 19 29 CONECT 29 28 17 CONECT 30 2 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 52 CONECT 45 44 46 47 48 CONECT 46 45 CONECT 47 45 CONECT 48 45 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 44 53 54 CONECT 53 52 CONECT 54 52 MASTER 0 0 0 0 0 0 0 0 54 0 112 0 END 3D PDB for HMDB0302169 (Neochrome)COMPND HMDB0302169 HETATM 1 C1 UNL 1 -3.070 -0.525 3.494 1.00 0.00 C HETATM 2 C2 UNL 1 -2.646 -0.359 2.097 1.00 0.00 C HETATM 3 C3 UNL 1 -3.337 -0.193 0.893 1.00 0.00 C HETATM 4 C4 UNL 1 -4.639 -0.140 0.652 1.00 0.00 C HETATM 5 C5 UNL 1 -5.600 -0.276 1.726 1.00 0.00 C HETATM 6 C6 UNL 1 -6.893 -0.241 1.618 1.00 0.00 C HETATM 7 C7 UNL 1 -7.611 -0.408 2.974 1.00 0.00 C HETATM 8 C8 UNL 1 -7.683 -0.009 0.493 1.00 0.00 C HETATM 9 C9 UNL 1 -7.427 -0.330 -0.890 1.00 0.00 C HETATM 10 C10 UNL 1 -8.522 -0.899 -1.425 1.00 0.00 C HETATM 11 C11 UNL 1 -8.882 -1.426 -2.772 1.00 0.00 C HETATM 12 C12 UNL 1 -7.828 -1.023 -3.800 1.00 0.00 C HETATM 13 C13 UNL 1 -8.892 -2.932 -2.778 1.00 0.00 C HETATM 14 C14 UNL 1 -10.212 -0.900 -3.170 1.00 0.00 C HETATM 15 C15 UNL 1 -10.697 0.171 -2.227 1.00 0.00 C HETATM 16 O1 UNL 1 -12.015 0.486 -2.619 1.00 0.00 O HETATM 17 C16 UNL 1 -10.769 -0.247 -0.802 1.00 0.00 C HETATM 18 C17 UNL 1 -9.518 -0.998 -0.353 1.00 0.00 C HETATM 19 C18 UNL 1 -9.823 -2.397 0.120 1.00 0.00 C HETATM 20 O2 UNL 1 -9.048 -0.309 0.753 1.00 0.00 O HETATM 21 C19 UNL 1 -1.220 -0.413 1.962 1.00 0.00 C HETATM 22 C20 UNL 1 -0.670 -0.652 3.425 1.00 0.00 C HETATM 23 C21 UNL 1 0.930 -0.682 2.960 1.00 0.00 C HETATM 24 C22 UNL 1 1.137 -0.543 1.622 1.00 0.00 C HETATM 25 C23 UNL 1 2.462 -0.514 1.217 1.00 0.00 C HETATM 26 C24 UNL 1 3.454 -0.650 2.318 1.00 0.00 C HETATM 27 C25 UNL 1 2.745 -0.369 -0.182 1.00 0.00 C HETATM 28 C26 UNL 1 3.902 -0.379 -0.694 1.00 0.00 C HETATM 29 C27 UNL 1 5.105 -0.524 -0.060 1.00 0.00 C HETATM 30 C28 UNL 1 6.229 -0.558 -0.817 1.00 0.00 C HETATM 31 C29 UNL 1 6.064 -0.449 -2.281 1.00 0.00 C HETATM 32 C30 UNL 1 7.484 -0.695 -0.139 1.00 0.00 C HETATM 33 C31 UNL 1 8.359 0.079 -0.695 1.00 0.00 C HETATM 34 C32 UNL 1 9.301 1.034 -0.717 1.00 0.00 C HETATM 35 C33 UNL 1 8.849 2.379 -0.903 1.00 0.00 C HETATM 36 C34 UNL 1 8.291 2.568 -2.301 1.00 0.00 C HETATM 37 C35 UNL 1 7.848 2.871 0.114 1.00 0.00 C HETATM 38 C36 UNL 1 10.090 3.253 -0.763 1.00 0.00 C HETATM 39 C37 UNL 1 10.971 2.835 0.382 1.00 0.00 C HETATM 40 O3 UNL 1 10.504 3.433 1.588 1.00 0.00 O HETATM 41 C38 UNL 1 11.242 1.408 0.571 1.00 0.00 C HETATM 42 C39 UNL 1 10.600 0.503 -0.499 1.00 0.00 C HETATM 43 C40 UNL 1 10.728 -0.944 -0.100 1.00 0.00 C HETATM 44 O4 UNL 1 11.405 0.706 -1.646 1.00 0.00 O HETATM 45 H1 UNL 1 -3.854 0.257 3.746 1.00 0.00 H HETATM 46 H2 UNL 1 -3.460 -1.529 3.736 1.00 0.00 H HETATM 47 H3 UNL 1 -2.272 -0.191 4.242 1.00 0.00 H HETATM 48 H4 UNL 1 -2.753 -0.122 -0.056 1.00 0.00 H HETATM 49 H5 UNL 1 -4.953 -0.001 -0.354 1.00 0.00 H HETATM 50 H6 UNL 1 -5.173 -0.493 2.711 1.00 0.00 H HETATM 51 H7 UNL 1 -8.636 -0.107 2.891 1.00 0.00 H HETATM 52 H8 UNL 1 -7.106 0.326 3.677 1.00 0.00 H HETATM 53 H9 UNL 1 -7.444 -1.409 3.381 1.00 0.00 H HETATM 54 H10 UNL 1 -7.847 1.210 0.370 1.00 0.00 H HETATM 55 H11 UNL 1 -6.528 -0.185 -1.516 1.00 0.00 H HETATM 56 H12 UNL 1 -7.095 -1.878 -3.926 1.00 0.00 H HETATM 57 H13 UNL 1 -7.302 -0.149 -3.355 1.00 0.00 H HETATM 58 H14 UNL 1 -8.334 -0.761 -4.728 1.00 0.00 H HETATM 59 H15 UNL 1 -8.009 -3.329 -2.168 1.00 0.00 H HETATM 60 H16 UNL 1 -9.795 -3.399 -2.400 1.00 0.00 H HETATM 61 H17 UNL 1 -8.680 -3.355 -3.798 1.00 0.00 H HETATM 62 H18 UNL 1 -11.027 -1.666 -3.350 1.00 0.00 H HETATM 63 H19 UNL 1 -10.104 -0.439 -4.208 1.00 0.00 H HETATM 64 H20 UNL 1 -10.073 1.074 -2.389 1.00 0.00 H HETATM 65 H21 UNL 1 -12.353 1.249 -2.069 1.00 0.00 H HETATM 66 H22 UNL 1 -11.658 -0.838 -0.522 1.00 0.00 H HETATM 67 H23 UNL 1 -10.793 0.695 -0.201 1.00 0.00 H HETATM 68 H24 UNL 1 -8.986 -3.067 -0.075 1.00 0.00 H HETATM 69 H25 UNL 1 -10.763 -2.787 -0.348 1.00 0.00 H HETATM 70 H26 UNL 1 -10.034 -2.371 1.201 1.00 0.00 H HETATM 71 H27 UNL 1 -0.922 -0.300 1.079 1.00 0.00 H HETATM 72 H28 UNL 1 -0.397 -0.762 4.086 1.00 0.00 H HETATM 73 H29 UNL 1 1.326 -0.766 3.919 1.00 0.00 H HETATM 74 H30 UNL 1 0.481 -0.547 0.816 1.00 0.00 H HETATM 75 H31 UNL 1 4.076 -1.546 2.253 1.00 0.00 H HETATM 76 H32 UNL 1 2.920 -0.646 3.312 1.00 0.00 H HETATM 77 H33 UNL 1 3.966 0.366 2.309 1.00 0.00 H HETATM 78 H34 UNL 1 1.895 -0.207 -0.844 1.00 0.00 H HETATM 79 H35 UNL 1 3.903 -0.222 -1.830 1.00 0.00 H HETATM 80 H36 UNL 1 5.331 -0.605 0.979 1.00 0.00 H HETATM 81 H37 UNL 1 7.037 -0.573 -2.793 1.00 0.00 H HETATM 82 H38 UNL 1 5.419 -1.267 -2.716 1.00 0.00 H HETATM 83 H39 UNL 1 5.646 0.557 -2.560 1.00 0.00 H HETATM 84 H40 UNL 1 7.741 -1.281 0.687 1.00 0.00 H HETATM 85 H41 UNL 1 7.224 2.223 -2.291 1.00 0.00 H HETATM 86 H42 UNL 1 8.388 3.587 -2.647 1.00 0.00 H HETATM 87 H43 UNL 1 8.812 1.854 -3.039 1.00 0.00 H HETATM 88 H44 UNL 1 7.652 3.974 -0.053 1.00 0.00 H HETATM 89 H45 UNL 1 6.877 2.353 0.025 1.00 0.00 H HETATM 90 H46 UNL 1 8.203 2.784 1.151 1.00 0.00 H HETATM 91 H47 UNL 1 10.602 3.278 -1.713 1.00 0.00 H HETATM 92 H48 UNL 1 9.663 4.287 -0.540 1.00 0.00 H HETATM 93 H49 UNL 1 11.948 3.371 0.232 1.00 0.00 H HETATM 94 H50 UNL 1 10.311 4.412 1.401 1.00 0.00 H HETATM 95 H51 UNL 1 12.310 1.106 0.632 1.00 0.00 H HETATM 96 H52 UNL 1 10.755 1.053 1.533 1.00 0.00 H HETATM 97 H53 UNL 1 10.154 -1.191 0.832 1.00 0.00 H HETATM 98 H54 UNL 1 10.167 -1.527 -0.919 1.00 0.00 H HETATM 99 H55 UNL 1 11.743 -1.306 -0.117 1.00 0.00 H HETATM 100 H56 UNL 1 11.100 0.062 -2.332 1.00 0.00 H CONECT 1 2 45 46 47 CONECT 2 3 21 21 CONECT 3 4 4 48 CONECT 4 5 49 CONECT 5 6 6 50 CONECT 6 7 8 CONECT 7 51 52 53 CONECT 8 9 20 54 CONECT 9 10 10 55 CONECT 10 11 18 CONECT 11 12 13 14 CONECT 12 56 57 58 CONECT 13 59 60 61 CONECT 14 15 62 63 CONECT 15 16 17 64 CONECT 16 65 CONECT 17 18 66 67 CONECT 18 19 20 CONECT 19 68 69 70 CONECT 21 22 71 CONECT 22 23 23 72 CONECT 23 24 73 CONECT 24 25 25 74 CONECT 25 26 27 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 34 CONECT 34 35 42 CONECT 35 36 37 38 CONECT 36 85 86 87 CONECT 37 88 89 90 CONECT 38 39 91 92 CONECT 39 40 41 93 CONECT 40 94 CONECT 41 42 95 96 CONECT 42 43 44 CONECT 43 97 98 99 CONECT 44 100 END SMILES for HMDB0302169 (Neochrome)[H]\C(=C(/[H])C([H])=C(C)C([H])=C([H])C(\[H])=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)\C(\[H])=C(/C)\C(\[H])=C(\[H])C([H])=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O INCHI for HMDB0302169 (Neochrome)InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11-,17-13-,19-14?,28-15+,29-16+,30-18+,31-20- 3D Structure for HMDB0302169 (Neochrome) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H56O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 600.884 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 600.417860283 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]\C(=C(/[H])C([H])=C(C)C([H])=C([H])C(\[H])=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)\C(\[H])=C(/C)\C(\[H])=C(\[H])C([H])=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11-,17-13-,19-14?,28-15+,29-16+,30-18+,31-20- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZVKXPPXCNUMUOR-QHRNXSBDSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available |